REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1okg_1_A DATA FIRST_RESID 7 DATA SEQUENCE APKHPGKVFL DPSEVADHLA EYRIVDCRYS LKIKDHGSIQ YAKEHVKSAI DATA SEQUENCE RADVDTNLSK LVPTSTARHP LPPXAEFIDW CXANGXAGEL PVLCYDDECG DATA SEQUENCE AXGGCRLWWX LNSLGADAYV INGGFQACKA AGLEXESGEP SSLPRPATHW DATA SEQUENCE PFKTAFQHHY LVDEIPPQAI ITDARSADRF ASTVRPYAAD KXPGHIEGAR DATA SEQUENCE NLPYTSHLVT RGDGKVLRSE EEIRHNIXTV VQXXXXXADL SSFVFSXGSG DATA SEQUENCE VTACINIALV HHLGLGHPYL YCGSWSEYSG LFRPPIXRSI IDDYGXCXQX DATA SEQUENCE QTPSLGDNPK ANLDTXTLKV DGAPXERPDA EVQSAATHLH AGEAATVYFK DATA SEQUENCE SGRVVTIEVP VVPNLEA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.599 177.584 0.025 0.000 1.274 7 A CA 0.000 52.044 52.037 0.011 0.000 0.836 7 A CB 0.000 19.011 19.000 0.018 0.000 0.831 8 P HA 0.311 nan 4.420 nan 0.000 0.275 8 P C 0.184 177.531 177.300 0.079 0.000 1.227 8 P CA 0.053 63.216 63.100 0.104 0.000 0.781 8 P CB 1.544 33.330 31.700 0.142 0.000 0.906 9 K N 1.139 121.593 120.400 0.091 0.000 2.026 9 K HA -0.115 4.172 4.320 -0.056 0.000 0.208 9 K C 0.299 176.645 176.600 -0.424 0.000 1.048 9 K CA 1.054 57.222 56.287 -0.200 0.000 0.929 9 K CB 0.038 32.369 32.500 -0.282 0.000 0.713 9 K HN 0.575 nan 8.250 nan 0.000 0.439 10 H N 0.714 119.842 119.070 0.097 0.000 2.645 10 H HA 0.271 4.793 4.556 -0.056 0.000 0.257 10 H C -2.550 172.900 175.328 0.203 0.000 1.269 10 H CA -2.452 53.626 56.048 0.050 0.000 1.409 10 H CB 0.991 30.658 29.762 -0.159 0.000 1.434 10 H HN 0.090 nan 8.280 nan 0.000 0.505 11 P HA -0.045 nan 4.420 nan 0.000 0.261 11 P C 1.252 178.658 177.300 0.176 0.000 1.173 11 P CA 1.395 64.597 63.100 0.170 0.000 0.760 11 P CB 0.565 32.318 31.700 0.089 0.000 0.783 12 G N 2.123 111.041 108.800 0.197 0.000 2.245 12 G HA2 -0.274 3.652 3.960 -0.056 0.000 0.264 12 G HA3 -0.274 3.652 3.960 -0.056 0.000 0.264 12 G C 0.207 175.223 174.900 0.193 0.000 0.985 12 G CA 0.035 45.234 45.100 0.165 0.000 0.625 12 G HN 0.541 nan 8.290 nan 0.000 0.536 13 K N -0.258 120.307 120.400 0.275 0.000 2.087 13 K HA 0.631 4.918 4.320 -0.056 0.000 0.255 13 K C 1.034 177.905 176.600 0.451 0.000 0.988 13 K CA 0.041 56.525 56.287 0.329 0.000 0.915 13 K CB 2.369 35.059 32.500 0.317 0.000 1.043 13 K HN 0.526 nan 8.250 nan 0.000 0.457 14 V N 0.931 121.106 119.914 0.435 0.000 3.251 14 V HA 0.282 4.368 4.120 -0.056 0.000 0.239 14 V C -0.236 175.752 176.094 -0.177 0.000 1.332 14 V CA 0.011 62.259 62.300 -0.087 0.000 1.224 14 V CB 0.156 31.411 31.823 -0.946 0.000 1.004 14 V HN 0.539 nan 8.190 nan 0.000 0.464 15 F N 1.611 121.477 119.950 -0.139 0.000 2.371 15 F HA 0.753 5.246 4.527 -0.056 0.000 0.329 15 F C -0.026 175.710 175.800 -0.107 0.000 1.107 15 F CA -0.327 57.520 58.000 -0.255 0.000 1.137 15 F CB 1.392 40.076 39.000 -0.528 0.000 1.214 15 F HN 0.013 nan 8.300 nan 0.000 0.536 16 L N 2.470 123.738 121.223 0.074 0.000 2.493 16 L HA 0.337 4.643 4.340 -0.056 0.000 0.265 16 L C -1.259 175.599 176.870 -0.018 0.000 0.954 16 L CA -1.101 53.713 54.840 -0.043 0.000 0.844 16 L CB 2.054 43.988 42.059 -0.208 0.000 1.302 16 L HN 0.446 nan 8.230 nan 0.000 0.405 17 D N 2.935 123.318 120.400 -0.028 0.000 2.339 17 D HA 0.161 4.768 4.640 -0.056 0.000 0.245 17 D C -1.615 174.656 176.300 -0.049 0.000 1.115 17 D CA -1.511 52.472 54.000 -0.029 0.000 0.917 17 D CB 1.227 42.011 40.800 -0.027 0.000 1.192 17 D HN 0.207 nan 8.370 nan 0.000 0.428 18 P HA -0.241 nan 4.420 nan 0.000 0.216 18 P C 1.547 178.815 177.300 -0.052 0.000 1.157 18 P CA 2.051 65.112 63.100 -0.066 0.000 0.880 18 P CB 0.034 31.689 31.700 -0.076 0.000 0.791 19 S N -0.345 115.328 115.700 -0.045 0.000 2.407 19 S HA -0.284 4.153 4.470 -0.056 0.000 0.235 19 S C 1.865 176.451 174.600 -0.023 0.000 1.036 19 S CA 1.791 59.969 58.200 -0.036 0.000 1.013 19 S CB -1.166 62.017 63.200 -0.029 0.000 0.820 19 S HN 0.252 nan 8.310 nan 0.000 0.476 20 E N 0.035 120.228 120.200 -0.011 0.000 2.371 20 E HA 0.030 4.346 4.350 -0.056 0.000 0.194 20 E C 1.854 178.514 176.600 0.100 0.000 1.012 20 E CA 0.965 57.383 56.400 0.031 0.000 0.860 20 E CB 0.304 29.996 29.700 -0.013 0.000 0.811 20 E HN 0.727 nan 8.360 nan 0.000 0.502 21 V N -4.178 115.761 119.914 0.042 0.000 3.612 21 V HA 0.384 4.471 4.120 -0.056 0.000 0.268 21 V C 1.933 178.063 176.094 0.061 0.000 1.365 21 V CA 0.502 62.868 62.300 0.111 0.000 1.044 21 V CB 0.517 32.301 31.823 -0.066 0.000 0.820 21 V HN 0.099 nan 8.190 nan 0.000 0.444 22 A N 1.201 124.004 122.820 -0.028 0.000 1.948 22 A HA -0.210 4.076 4.320 -0.056 0.000 0.220 22 A C 1.677 179.228 177.584 -0.055 0.000 1.177 22 A CA 2.392 54.402 52.037 -0.045 0.000 0.636 22 A CB -0.605 18.356 19.000 -0.064 0.000 0.815 22 A HN 0.639 nan 8.150 nan 0.000 0.449 23 D N -2.045 118.259 120.400 -0.160 0.000 2.402 23 D HA 0.139 4.746 4.640 -0.056 0.000 0.216 23 D C -0.140 176.060 176.300 -0.167 0.000 1.128 23 D CA 0.230 54.115 54.000 -0.192 0.000 0.833 23 D CB -0.103 40.538 40.800 -0.264 0.000 0.971 23 D HN 0.751 nan 8.370 nan 0.000 0.503 24 H N -0.324 118.816 119.070 0.115 0.000 2.575 24 H HA 0.177 4.699 4.556 -0.056 0.000 0.256 24 H C 1.313 176.786 175.328 0.242 0.000 1.162 24 H CA -0.365 55.772 56.048 0.148 0.000 0.969 24 H CB 0.898 30.763 29.762 0.172 0.000 1.796 24 H HN -0.131 nan 8.280 nan 0.000 0.607 25 L N 1.029 122.425 121.223 0.287 0.000 2.012 25 L HA -0.149 4.157 4.340 -0.056 0.000 0.210 25 L C 2.552 179.597 176.870 0.290 0.000 1.073 25 L CA 1.913 56.932 54.840 0.297 0.000 0.748 25 L CB -0.542 41.618 42.059 0.169 0.000 0.891 25 L HN 0.443 nan 8.230 nan 0.000 0.431 26 A N -1.131 121.798 122.820 0.182 0.000 2.032 26 A HA -0.261 4.025 4.320 -0.056 0.000 0.221 26 A C 2.132 179.765 177.584 0.081 0.000 1.165 26 A CA 1.791 53.901 52.037 0.123 0.000 0.645 26 A CB -0.608 18.442 19.000 0.083 0.000 0.807 26 A HN 0.540 nan 8.150 nan 0.000 0.453 27 E N -2.036 118.183 120.200 0.033 0.000 2.478 27 E HA -0.018 4.298 4.350 -0.056 0.000 0.198 27 E C -0.716 175.681 176.600 -0.338 0.000 1.046 27 E CA 0.287 56.570 56.400 -0.194 0.000 0.870 27 E CB -0.038 29.446 29.700 -0.359 0.000 0.818 27 E HN 0.787 nan 8.360 nan 0.000 0.527 28 Y N -0.735 119.628 120.300 0.105 0.000 2.524 28 Y HA 0.400 4.916 4.550 -0.056 0.000 0.344 28 Y C 0.086 176.053 175.900 0.111 0.000 1.012 28 Y CA -1.477 56.698 58.100 0.125 0.000 1.068 28 Y CB 1.130 39.683 38.460 0.156 0.000 1.249 28 Y HN -0.269 nan 8.280 nan 0.000 0.468 29 R N 2.497 123.157 120.500 0.266 0.000 2.216 29 R HA 0.496 4.803 4.340 -0.056 0.000 0.332 29 R C -1.662 174.767 176.300 0.214 0.000 1.056 29 R CA 0.077 56.289 56.100 0.186 0.000 0.901 29 R CB -0.347 30.022 30.300 0.115 0.000 1.039 29 R HN 0.679 nan 8.270 nan 0.000 0.456 30 I N 4.934 125.625 120.570 0.203 0.000 2.353 30 I HA 0.328 4.464 4.170 -0.056 0.000 0.293 30 I C -0.607 175.610 176.117 0.167 0.000 0.992 30 I CA -1.002 60.432 61.300 0.224 0.000 1.268 30 I CB 1.851 40.018 38.000 0.277 0.000 1.387 30 I HN 0.283 nan 8.210 nan 0.000 0.478 31 V N 4.528 124.516 119.914 0.124 0.000 2.531 31 V HA 0.259 4.345 4.120 -0.056 0.000 0.301 31 V C -0.542 175.407 176.094 -0.243 0.000 1.034 31 V CA -0.684 61.622 62.300 0.010 0.000 0.865 31 V CB 1.951 33.819 31.823 0.076 0.000 0.995 31 V HN 0.635 nan 8.190 nan 0.000 0.424 32 D N 3.262 123.440 120.400 -0.370 0.000 2.380 32 D HA 0.228 4.835 4.640 -0.056 0.000 0.230 32 D C 0.222 176.299 176.300 -0.371 0.000 1.154 32 D CA -0.183 53.380 54.000 -0.728 0.000 0.859 32 D CB 1.296 41.931 40.800 -0.276 0.000 1.045 32 D HN 0.643 nan 8.370 nan 0.000 0.495 33 C N 4.932 124.040 119.300 -0.320 0.000 2.563 33 C HA 0.302 4.728 4.460 -0.056 0.000 0.307 33 C C 1.094 176.072 174.990 -0.020 0.000 1.371 33 C CA -0.666 58.282 59.018 -0.117 0.000 1.772 33 C CB -1.456 26.245 27.740 -0.066 0.000 2.283 33 C HN 0.400 nan 8.230 nan 0.000 0.570 34 R N 1.111 121.607 120.500 -0.006 0.000 2.585 34 R HA 0.262 4.569 4.340 -0.056 0.000 0.275 34 R C -0.752 175.685 176.300 0.228 0.000 1.018 34 R CA 0.726 56.901 56.100 0.125 0.000 1.072 34 R CB 0.276 30.636 30.300 0.100 0.000 0.953 34 R HN 0.529 nan 8.270 nan 0.000 0.419 35 Y N 0.466 120.841 120.300 0.124 0.000 2.552 35 Y HA 0.287 4.803 4.550 -0.057 0.000 0.337 35 Y C -1.369 174.569 175.900 0.063 0.000 1.094 35 Y CA -0.680 57.479 58.100 0.099 0.000 1.028 35 Y CB 2.076 40.526 38.460 -0.017 0.000 1.321 35 Y HN 0.545 nan 8.280 nan 0.000 0.456 36 S N 5.148 120.360 115.700 -0.813 0.000 2.538 36 S HA 0.451 4.888 4.470 -0.056 0.000 0.288 36 S C 0.066 174.058 174.600 -1.013 0.000 1.108 36 S CA -0.726 56.998 58.200 -0.793 0.000 0.971 36 S CB 1.060 63.806 63.200 -0.757 0.000 1.041 36 S HN 0.868 nan 8.310 nan 0.000 0.483 37 L N 3.748 124.633 121.223 -0.563 0.000 2.291 37 L HA 0.111 4.418 4.340 -0.056 0.000 0.214 37 L C 2.090 178.869 176.870 -0.153 0.000 1.120 37 L CA 0.909 55.601 54.840 -0.247 0.000 0.799 37 L CB -0.128 41.928 42.059 -0.004 0.000 0.925 37 L HN 0.662 nan 8.230 nan 0.000 0.446 38 K N -0.452 119.836 120.400 -0.185 0.000 2.380 38 K HA 0.265 4.552 4.320 -0.056 0.000 0.200 38 K C 0.548 177.087 176.600 -0.102 0.000 1.201 38 K CA -0.067 56.156 56.287 -0.106 0.000 0.916 38 K CB 0.683 33.135 32.500 -0.079 0.000 1.187 38 K HN 0.068 nan 8.250 nan 0.000 0.498 39 I N 3.632 124.111 120.570 -0.152 0.000 2.436 39 I HA -0.005 4.131 4.170 -0.056 0.000 0.289 39 I C 0.184 176.288 176.117 -0.020 0.000 1.083 39 I CA -0.270 60.984 61.300 -0.076 0.000 1.372 39 I CB 0.380 38.328 38.000 -0.086 0.000 1.408 39 I HN 0.007 nan 8.210 nan 0.000 0.516 40 K N 6.812 127.217 120.400 0.008 0.000 2.484 40 K HA -0.088 4.199 4.320 -0.056 0.000 0.280 40 K C 0.270 176.904 176.600 0.057 0.000 1.013 40 K CA 0.281 56.585 56.287 0.029 0.000 1.029 40 K CB 0.258 32.773 32.500 0.025 0.000 0.902 40 K HN 0.638 nan 8.250 nan 0.000 0.481 41 D N 1.160 121.598 120.400 0.063 0.000 3.070 41 D HA -0.265 4.342 4.640 -0.056 0.000 0.220 41 D C -0.162 176.184 176.300 0.076 0.000 1.176 41 D CA 0.976 55.016 54.000 0.067 0.000 0.924 41 D CB -1.474 39.354 40.800 0.047 0.000 1.124 41 D HN 0.747 nan 8.370 nan 0.000 0.411 42 H N -0.048 119.015 119.070 -0.012 0.000 2.983 42 H HA 0.184 4.707 4.556 -0.055 0.000 0.361 42 H C 1.902 177.236 175.328 0.010 0.000 1.145 42 H CA 2.648 58.685 56.048 -0.019 0.000 1.404 42 H CB 0.506 30.225 29.762 -0.071 0.000 1.356 42 H HN 0.343 nan 8.280 nan 0.000 0.612 43 G N 1.888 110.470 108.800 -0.362 0.000 2.550 43 G HA2 -0.433 3.494 3.960 -0.056 0.000 0.233 43 G HA3 -0.433 3.494 3.960 -0.056 0.000 0.233 43 G C 1.487 176.370 174.900 -0.029 0.000 1.170 43 G CA 1.433 46.462 45.100 -0.119 0.000 0.693 43 G HN 0.808 nan 8.290 nan 0.000 0.512 44 S N 0.096 115.796 115.700 0.000 0.000 2.425 44 S HA 0.245 4.681 4.470 -0.056 0.000 0.225 44 S C 2.294 176.923 174.600 0.049 0.000 1.024 44 S CA 1.626 59.853 58.200 0.044 0.000 0.951 44 S CB -0.076 63.147 63.200 0.039 0.000 0.796 44 S HN 0.476 nan 8.310 nan 0.000 0.498 45 I N 2.063 122.625 120.570 -0.013 0.000 2.353 45 I HA -0.028 4.109 4.170 -0.056 0.000 0.248 45 I C 2.687 178.762 176.117 -0.070 0.000 1.119 45 I CA 1.218 62.500 61.300 -0.030 0.000 1.417 45 I CB -0.384 37.596 38.000 -0.034 0.000 1.078 45 I HN 0.325 nan 8.210 nan 0.000 0.421 46 Q N -0.890 118.808 119.800 -0.169 0.000 2.212 46 Q HA -0.088 4.218 4.340 -0.056 0.000 0.199 46 Q C 0.748 176.683 176.000 -0.108 0.000 0.950 46 Q CA 0.635 56.313 55.803 -0.208 0.000 0.863 46 Q CB -0.378 28.118 28.738 -0.402 0.000 0.944 46 Q HN 0.550 nan 8.270 nan 0.000 0.465 47 Y N 0.878 121.105 120.300 -0.122 0.000 2.568 47 Y HA 0.321 4.837 4.550 -0.056 0.000 0.338 47 Y C 0.533 176.486 175.900 0.088 0.000 1.245 47 Y CA 0.334 58.443 58.100 0.016 0.000 1.667 47 Y CB -0.318 38.134 38.460 -0.013 0.000 1.568 47 Y HN 0.138 nan 8.280 nan 0.000 0.471 48 A N 3.701 126.513 122.820 -0.013 0.000 3.518 48 A HA -0.074 4.212 4.320 -0.056 0.000 0.197 48 A C 1.540 179.090 177.584 -0.057 0.000 1.324 48 A CA 0.230 52.266 52.037 -0.002 0.000 1.222 48 A CB -0.816 18.219 19.000 0.059 0.000 0.894 48 A HN 0.507 nan 8.150 nan 0.000 0.411 49 K N 0.354 120.723 120.400 -0.051 0.000 2.020 49 K HA -0.081 4.205 4.320 -0.056 0.000 0.212 49 K C 0.594 177.150 176.600 -0.072 0.000 1.050 49 K CA 2.067 58.324 56.287 -0.050 0.000 0.929 49 K CB -0.042 32.434 32.500 -0.040 0.000 0.714 49 K HN 0.558 nan 8.250 nan 0.000 0.443 50 E N -0.642 119.499 120.200 -0.099 0.000 2.400 50 E HA 0.100 4.416 4.350 -0.056 0.000 0.285 50 E C -1.717 174.849 176.600 -0.056 0.000 1.005 50 E CA -0.831 55.525 56.400 -0.074 0.000 0.816 50 E CB 0.946 30.731 29.700 0.142 0.000 1.220 50 E HN 0.513 nan 8.360 nan 0.000 0.426 51 H N 0.338 119.441 119.070 0.056 0.000 3.017 51 H HA 0.427 4.949 4.556 -0.056 0.000 0.346 51 H C -0.818 174.674 175.328 0.272 0.000 1.286 51 H CA -0.952 55.220 56.048 0.206 0.000 1.120 51 H CB 0.714 30.404 29.762 -0.121 0.000 1.860 51 H HN 0.223 nan 8.280 nan 0.000 0.542 52 V N 1.935 122.185 119.914 0.561 0.000 2.673 52 V HA -0.081 4.006 4.120 -0.056 0.000 0.303 52 V C 0.785 177.114 176.094 0.392 0.000 1.046 52 V CA 0.070 62.554 62.300 0.306 0.000 1.126 52 V CB 0.016 31.939 31.823 0.167 0.000 0.934 52 V HN 0.815 nan 8.190 nan 0.000 0.487 53 K N 4.210 124.741 120.400 0.218 0.000 2.448 53 K HA 0.229 4.516 4.320 -0.056 0.000 0.278 53 K C 0.693 177.426 176.600 0.222 0.000 1.009 53 K CA 0.732 57.141 56.287 0.202 0.000 0.995 53 K CB 0.460 33.023 32.500 0.105 0.000 0.917 53 K HN 1.316 nan 8.250 nan 0.000 0.481 54 S N -0.008 115.827 115.700 0.226 0.000 3.171 54 S HA -0.226 4.210 4.470 -0.056 0.000 0.279 54 S C 0.083 174.802 174.600 0.197 0.000 1.294 54 S CA 0.305 58.616 58.200 0.186 0.000 1.077 54 S CB -2.488 60.802 63.200 0.151 0.000 1.298 54 S HN 1.286 nan 8.310 nan 0.000 0.666 55 A N 1.308 124.278 122.820 0.250 0.000 2.331 55 A HA 0.767 5.054 4.320 -0.056 0.000 0.283 55 A C 0.533 178.223 177.584 0.177 0.000 1.142 55 A CA -0.394 51.794 52.037 0.252 0.000 0.812 55 A CB 0.188 19.444 19.000 0.427 0.000 1.074 55 A HN 1.396 nan 8.150 nan 0.000 0.497 56 I N -0.105 120.515 120.570 0.084 0.000 3.062 56 I HA 0.852 4.988 4.170 -0.056 0.000 0.318 56 I C 0.176 176.169 176.117 -0.208 0.000 1.026 56 I CA -1.206 60.065 61.300 -0.048 0.000 1.096 56 I CB 1.297 39.262 38.000 -0.058 0.000 1.348 56 I HN 0.759 nan 8.210 nan 0.000 0.543 57 R N 2.396 122.669 120.500 -0.379 0.000 2.621 57 R HA 0.860 5.166 4.340 -0.056 0.000 0.292 57 R C -1.536 174.735 176.300 -0.048 0.000 0.969 57 R CA -0.642 55.206 56.100 -0.420 0.000 0.887 57 R CB 1.800 31.487 30.300 -1.021 0.000 1.180 57 R HN 0.905 nan 8.270 nan 0.000 0.450 58 A N 2.260 125.083 122.820 0.005 0.000 2.317 58 A HA 0.341 4.627 4.320 -0.056 0.000 0.327 58 A C -1.162 176.365 177.584 -0.096 0.000 1.178 58 A CA -0.718 51.359 52.037 0.067 0.000 0.817 58 A CB 1.189 20.263 19.000 0.122 0.000 1.189 58 A HN 0.879 nan 8.150 nan 0.000 0.489 59 D N 2.277 122.568 120.400 -0.181 0.000 2.373 59 D HA 0.378 4.985 4.640 -0.056 0.000 0.227 59 D C 1.027 177.200 176.300 -0.213 0.000 1.091 59 D CA -0.347 53.565 54.000 -0.147 0.000 0.840 59 D CB 1.134 41.867 40.800 -0.112 0.000 1.060 59 D HN 0.119 nan 8.370 nan 0.000 0.502 60 V N 3.753 123.535 119.914 -0.220 0.000 2.324 60 V HA -0.249 3.837 4.120 -0.056 0.000 0.250 60 V C 1.566 177.469 176.094 -0.318 0.000 1.060 60 V CA 1.787 63.839 62.300 -0.413 0.000 1.042 60 V CB -0.310 30.991 31.823 -0.872 0.000 0.650 60 V HN 0.684 nan 8.190 nan 0.000 0.450 61 D N -0.500 119.800 120.400 -0.168 0.000 2.194 61 D HA -0.071 4.536 4.640 -0.056 0.000 0.204 61 D C 2.241 178.502 176.300 -0.065 0.000 0.964 61 D CA 1.886 55.870 54.000 -0.026 0.000 0.846 61 D CB 0.079 40.926 40.800 0.078 0.000 0.962 61 D HN 0.676 nan 8.370 nan 0.000 0.490 62 T N -3.507 110.980 114.554 -0.111 0.000 2.969 62 T HA 0.142 4.459 4.350 -0.056 0.000 0.250 62 T C 1.462 176.033 174.700 -0.216 0.000 1.021 62 T CA -0.048 61.978 62.100 -0.123 0.000 1.003 62 T CB -0.011 68.806 68.868 -0.085 0.000 1.040 62 T HN -0.026 nan 8.240 nan 0.000 0.492 63 N N 1.108 119.600 118.700 -0.347 0.000 2.428 63 N HA 0.349 5.055 4.740 -0.056 0.000 0.181 63 N C 1.451 176.735 175.510 -0.376 0.000 1.028 63 N CA 0.259 52.950 53.050 -0.598 0.000 0.877 63 N CB 0.156 37.900 38.487 -1.239 0.000 1.064 63 N HN 0.154 nan 8.380 nan 0.000 0.434 64 L N 0.558 121.586 121.223 -0.326 0.000 2.558 64 L HA 0.245 4.552 4.340 -0.056 0.000 0.225 64 L C 0.150 176.860 176.870 -0.267 0.000 1.128 64 L CA 0.024 54.687 54.840 -0.296 0.000 0.868 64 L CB -0.360 41.522 42.059 -0.296 0.000 1.006 64 L HN 0.158 nan 8.230 nan 0.000 0.454 65 S N -0.905 114.683 115.700 -0.186 0.000 2.638 65 S HA 0.515 4.952 4.470 -0.056 0.000 0.274 65 S C -0.805 173.748 174.600 -0.079 0.000 1.157 65 S CA -0.896 57.231 58.200 -0.121 0.000 0.826 65 S CB 2.860 66.026 63.200 -0.057 0.000 1.139 65 S HN 0.070 nan 8.310 nan 0.000 0.474 66 K N 1.658 122.025 120.400 -0.055 0.000 2.690 66 K HA 0.357 4.643 4.320 -0.056 0.000 0.243 66 K C -1.039 175.535 176.600 -0.044 0.000 0.982 66 K CA -0.559 55.704 56.287 -0.041 0.000 0.955 66 K CB 0.753 33.243 32.500 -0.018 0.000 1.185 66 K HN 0.765 nan 8.250 nan 0.000 0.467 67 L N 3.521 124.710 121.223 -0.057 0.000 2.615 67 L HA -0.029 4.277 4.340 -0.056 0.000 0.284 67 L C 0.311 177.153 176.870 -0.047 0.000 1.237 67 L CA 0.305 55.105 54.840 -0.066 0.000 0.905 67 L CB 0.464 42.482 42.059 -0.069 0.000 1.149 67 L HN 0.374 nan 8.230 nan 0.000 0.499 68 V N 5.449 125.334 119.914 -0.049 0.000 2.628 68 V HA 0.388 4.474 4.120 -0.056 0.000 0.306 68 V C -1.751 174.317 176.094 -0.044 0.000 1.045 68 V CA -1.443 60.835 62.300 -0.037 0.000 0.905 68 V CB 1.934 33.741 31.823 -0.027 0.000 0.997 68 V HN 0.576 nan 8.190 nan 0.000 0.436 69 P HA -0.062 nan 4.420 nan 0.000 0.218 69 P C 1.153 178.425 177.300 -0.046 0.000 1.149 69 P CA 1.876 64.953 63.100 -0.039 0.000 0.817 69 P CB -0.054 31.628 31.700 -0.030 0.000 0.785 70 T N -4.483 110.045 114.554 -0.044 0.000 3.312 70 T HA 0.286 4.603 4.350 -0.056 0.000 0.251 70 T C 0.303 174.965 174.700 -0.064 0.000 1.012 70 T CA -0.322 61.748 62.100 -0.050 0.000 0.925 70 T CB -0.746 68.099 68.868 -0.039 0.000 1.049 70 T HN -0.068 nan 8.240 nan 0.000 0.583 71 S N 0.427 116.085 115.700 -0.071 0.000 2.566 71 S HA 0.421 4.858 4.470 -0.056 0.000 0.273 71 S C 0.936 175.477 174.600 -0.099 0.000 1.157 71 S CA -0.272 57.876 58.200 -0.086 0.000 0.938 71 S CB 1.553 64.712 63.200 -0.068 0.000 1.087 71 S HN 0.469 nan 8.310 nan 0.000 0.474 72 T N 1.610 116.090 114.554 -0.122 0.000 3.163 72 T HA 0.276 4.593 4.350 -0.056 0.000 0.260 72 T C 0.888 175.512 174.700 -0.127 0.000 1.156 72 T CA 0.447 62.470 62.100 -0.128 0.000 1.072 72 T CB -0.377 68.397 68.868 -0.156 0.000 0.937 72 T HN 0.907 nan 8.240 nan 0.000 0.528 73 A N 1.550 124.300 122.820 -0.117 0.000 2.567 73 A HA 0.241 4.527 4.320 -0.056 0.000 0.240 73 A C 1.438 178.936 177.584 -0.143 0.000 1.053 73 A CA -0.242 51.725 52.037 -0.117 0.000 0.755 73 A CB 0.058 19.000 19.000 -0.097 0.000 0.978 73 A HN 0.538 nan 8.150 nan 0.000 0.507 74 R N 0.382 120.782 120.500 -0.167 0.000 2.140 74 R HA 0.021 4.327 4.340 -0.056 0.000 0.213 74 R C -0.199 175.787 176.300 -0.525 0.000 1.059 74 R CA 1.084 57.006 56.100 -0.297 0.000 1.000 74 R CB 0.102 30.249 30.300 -0.255 0.000 0.910 74 R HN 0.912 nan 8.270 nan 0.000 0.455 75 H N -0.081 118.917 119.070 -0.121 0.000 2.511 75 H HA 0.217 4.739 4.556 -0.056 0.000 0.228 75 H C -2.470 172.749 175.328 -0.182 0.000 1.424 75 H CA -1.792 54.157 56.048 -0.164 0.000 1.321 75 H CB 0.891 30.528 29.762 -0.209 0.000 1.720 75 H HN 0.061 nan 8.280 nan 0.000 0.512 76 P HA 0.000 nan 4.420 nan 0.000 0.272 76 P C 0.313 177.549 177.300 -0.107 0.000 1.223 76 P CA -0.326 62.720 63.100 -0.090 0.000 0.784 76 P CB 1.525 33.190 31.700 -0.059 0.000 0.923 77 L N 3.308 124.447 121.223 -0.139 0.000 2.543 77 L HA 0.074 4.381 4.340 -0.056 0.000 0.285 77 L C -1.373 175.483 176.870 -0.023 0.000 1.236 77 L CA -1.202 53.535 54.840 -0.170 0.000 0.871 77 L CB -0.542 41.388 42.059 -0.216 0.000 1.121 77 L HN 0.324 nan 8.230 nan 0.000 0.501 78 P HA 0.270 nan 4.420 nan 0.000 0.276 78 P C -2.524 174.881 177.300 0.176 0.000 1.252 78 P CA -1.380 61.765 63.100 0.075 0.000 0.802 78 P CB -0.079 31.664 31.700 0.072 0.000 1.035 82 E N -0.487 119.711 120.200 -0.004 0.000 2.047 82 E HA -0.117 4.200 4.350 -0.056 0.000 0.191 82 E C 1.664 178.330 176.600 0.110 0.000 0.987 82 E CA 1.539 57.964 56.400 0.043 0.000 0.799 82 E CB -0.205 29.529 29.700 0.057 0.000 0.752 82 E HN 0.619 nan 8.360 nan 0.000 0.449 83 F N 1.616 121.574 119.950 0.013 0.000 2.134 83 F HA -0.167 4.327 4.527 -0.055 0.000 0.299 83 F C 1.986 177.832 175.800 0.075 0.000 1.097 83 F CA 1.278 59.338 58.000 0.099 0.000 1.264 83 F CB -0.120 38.995 39.000 0.191 0.000 1.001 83 F HN -0.101 nan 8.300 nan 0.000 0.479 84 I N 0.062 120.475 120.570 -0.262 0.000 2.252 84 I HA -0.293 3.844 4.170 -0.056 0.000 0.245 84 I C 2.453 178.274 176.117 -0.494 0.000 1.102 84 I CA 1.700 62.595 61.300 -0.675 0.000 1.385 84 I CB -0.712 36.692 38.000 -0.992 0.000 1.064 84 I HN 0.223 nan 8.210 nan 0.000 0.414 85 D N 0.394 120.629 120.400 -0.275 0.000 2.106 85 D HA -0.299 4.308 4.640 -0.056 0.000 0.191 85 D C 2.021 178.264 176.300 -0.095 0.000 0.997 85 D CA 1.829 55.738 54.000 -0.153 0.000 0.834 85 D CB -0.163 40.596 40.800 -0.067 0.000 0.956 85 D HN 0.463 nan 8.370 nan 0.000 0.448 86 W N 1.616 122.781 121.300 -0.225 0.000 2.363 86 W HA -0.112 4.515 4.660 -0.055 0.000 0.296 86 W C 1.349 177.725 176.519 -0.240 0.000 1.212 86 W CA 0.479 57.707 57.345 -0.195 0.000 1.260 86 W CB -0.488 28.880 29.460 -0.154 0.000 1.131 86 W HN -0.037 nan 8.180 nan 0.000 0.530 90 N N 0.632 119.101 118.700 -0.385 0.000 2.234 90 N HA 0.456 5.162 4.740 -0.056 0.000 0.227 90 N C 0.658 176.025 175.510 -0.238 0.000 1.151 90 N CA 0.997 53.819 53.050 -0.381 0.000 0.865 90 N CB 1.280 39.355 38.487 -0.686 0.000 1.066 90 N HN 1.113 nan 8.380 nan 0.000 0.515 94 G N 0.573 109.484 108.800 0.184 0.000 2.144 94 G HA2 -0.260 3.666 3.960 -0.056 0.000 0.218 94 G HA3 -0.260 3.666 3.960 -0.056 0.000 0.218 94 G C 0.683 175.614 174.900 0.051 0.000 0.988 94 G CA 1.138 46.356 45.100 0.196 0.000 0.659 94 G HN 1.095 nan 8.290 nan 0.000 0.522 95 E N -0.424 119.791 120.200 0.025 0.000 2.072 95 E HA 0.195 4.512 4.350 -0.056 0.000 0.190 95 E C 1.179 177.785 176.600 0.010 0.000 0.982 95 E CA 0.539 56.941 56.400 0.003 0.000 0.803 95 E CB 0.093 29.793 29.700 -0.001 0.000 0.755 95 E HN 0.571 nan 8.360 nan 0.000 0.453 96 L N 1.551 122.794 121.223 0.033 0.000 2.323 96 L HA 0.495 4.802 4.340 -0.056 0.000 0.265 96 L C -2.384 174.538 176.870 0.087 0.000 1.012 96 L CA -2.966 51.893 54.840 0.032 0.000 0.820 96 L CB 1.645 43.723 42.059 0.033 0.000 1.334 96 L HN -0.076 nan 8.230 nan 0.000 0.427 97 P HA 0.096 nan 4.420 nan 0.000 0.271 97 P C -0.607 176.886 177.300 0.322 0.000 1.218 97 P CA -0.217 63.026 63.100 0.238 0.000 0.780 97 P CB 1.111 33.037 31.700 0.377 0.000 0.901 98 V N 3.802 123.875 119.914 0.265 0.000 2.583 98 V HA 0.113 4.200 4.120 -0.056 0.000 0.287 98 V C 0.536 176.831 176.094 0.335 0.000 1.051 98 V CA -0.158 62.294 62.300 0.253 0.000 1.010 98 V CB 0.888 32.804 31.823 0.154 0.000 0.988 98 V HN 0.389 nan 8.190 nan 0.000 0.478 99 L N 6.198 127.589 121.223 0.279 0.000 2.345 99 L HA 0.551 4.857 4.340 -0.056 0.000 0.274 99 L C -0.264 176.709 176.870 0.172 0.000 0.999 99 L CA 0.075 55.019 54.840 0.174 0.000 0.849 99 L CB 0.765 42.798 42.059 -0.043 0.000 1.220 99 L HN 0.809 nan 8.230 nan 0.000 0.422 100 C N 4.421 123.811 119.300 0.150 0.000 2.370 100 C HA 0.810 5.237 4.460 -0.056 0.000 0.354 100 C C -0.340 174.760 174.990 0.183 0.000 1.218 100 C CA -0.830 58.261 59.018 0.121 0.000 2.154 100 C CB 0.193 27.994 27.740 0.103 0.000 2.391 100 C HN 0.773 nan 8.230 nan 0.000 0.540 101 Y N 0.169 120.534 120.300 0.107 0.000 2.597 101 Y HA 0.790 5.307 4.550 -0.056 0.000 0.340 101 Y C -0.875 175.113 175.900 0.146 0.000 1.097 101 Y CA -1.112 57.062 58.100 0.124 0.000 1.037 101 Y CB 1.024 39.575 38.460 0.152 0.000 1.305 101 Y HN 0.711 nan 8.280 nan 0.000 0.463 102 D N -0.273 120.328 120.400 0.335 0.000 2.904 102 D HA 0.286 4.893 4.640 -0.056 0.000 0.290 102 D C -0.874 175.657 176.300 0.386 0.000 1.180 102 D CA -0.425 53.740 54.000 0.276 0.000 1.065 102 D CB 0.457 41.349 40.800 0.155 0.000 1.386 102 D HN 0.569 nan 8.370 nan 0.000 0.599 103 D N -2.079 118.500 120.400 0.298 0.000 2.670 103 D HA 0.172 4.779 4.640 -0.056 0.000 0.255 103 D C -0.285 176.140 176.300 0.209 0.000 1.286 103 D CA -0.320 53.855 54.000 0.290 0.000 0.830 103 D CB -0.039 40.946 40.800 0.307 0.000 1.065 103 D HN 0.481 nan 8.370 nan 0.000 0.486 104 E N -0.045 120.268 120.200 0.190 0.000 4.230 104 E HA 0.183 4.500 4.350 -0.056 0.000 0.218 104 E C -0.534 176.170 176.600 0.173 0.000 1.140 104 E CA -0.433 56.067 56.400 0.167 0.000 1.405 104 E CB -0.152 29.641 29.700 0.155 0.000 1.193 104 E HN 0.222 nan 8.360 nan 0.000 0.423 105 C N 0.717 120.125 119.300 0.180 0.000 4.259 105 C HA -0.266 4.160 4.460 -0.056 0.000 0.294 105 C C 1.495 176.646 174.990 0.270 0.000 1.459 105 C CA 1.505 60.636 59.018 0.188 0.000 2.016 105 C CB -2.010 25.799 27.740 0.116 0.000 1.274 105 C HN 1.110 nan 8.230 nan 0.000 0.792 106 G N -1.458 107.480 108.800 0.230 0.000 2.234 106 G HA2 0.165 4.091 3.960 -0.056 0.000 0.235 106 G HA3 0.165 4.091 3.960 -0.056 0.000 0.235 106 G C 0.436 175.398 174.900 0.104 0.000 0.997 106 G CA 0.967 46.180 45.100 0.189 0.000 0.623 106 G HN 2.312 nan 8.290 nan 0.000 0.514 110 G N 0.878 109.691 108.800 0.022 0.000 2.453 110 G HA2 -0.191 3.736 3.960 -0.056 0.000 0.215 110 G HA3 -0.191 3.736 3.960 -0.056 0.000 0.215 110 G C 1.805 176.746 174.900 0.069 0.000 1.201 110 G CA 2.067 47.193 45.100 0.043 0.000 0.784 110 G HN 0.571 nan 8.290 nan 0.000 0.545 111 C N 0.141 119.473 119.300 0.054 0.000 2.422 111 C HA 0.071 4.498 4.460 -0.056 0.000 0.279 111 C C 2.832 177.991 174.990 0.281 0.000 1.305 111 C CA 0.799 59.901 59.018 0.140 0.000 1.757 111 C CB -0.767 27.014 27.740 0.068 0.000 1.962 111 C HN 0.524 nan 8.230 nan 0.000 0.499 112 R N 1.353 121.918 120.500 0.108 0.000 2.080 112 R HA -0.120 4.186 4.340 -0.056 0.000 0.236 112 R C 1.943 178.283 176.300 0.067 0.000 1.137 112 R CA 1.710 57.834 56.100 0.040 0.000 0.943 112 R CB -1.151 29.074 30.300 -0.125 0.000 0.846 112 R HN 0.406 nan 8.270 nan 0.000 0.431 113 L N -0.176 121.085 121.223 0.064 0.000 1.989 113 L HA -0.085 4.221 4.340 -0.056 0.000 0.211 113 L C 2.052 178.997 176.870 0.124 0.000 1.071 113 L CA 2.294 57.198 54.840 0.106 0.000 0.749 113 L CB -1.151 41.002 42.059 0.157 0.000 0.890 113 L HN 0.473 nan 8.230 nan 0.000 0.431 114 W N -0.307 120.988 121.300 -0.010 0.000 2.302 114 W HA -0.263 4.363 4.660 -0.057 0.000 0.320 114 W C 1.402 177.882 176.519 -0.066 0.000 1.241 114 W CA 1.656 58.957 57.345 -0.073 0.000 1.264 114 W CB -0.867 28.504 29.460 -0.148 0.000 1.154 114 W HN 0.257 nan 8.180 nan 0.000 0.483 118 N N 1.282 119.526 118.700 -0.760 0.000 2.166 118 N HA -0.172 4.534 4.740 -0.056 0.000 0.186 118 N C 1.609 176.674 175.510 -0.741 0.000 1.019 118 N CA 1.993 54.523 53.050 -0.867 0.000 0.856 118 N CB 0.210 37.876 38.487 -1.367 0.000 0.993 118 N HN 0.478 nan 8.380 nan 0.000 0.426 119 S N -0.249 114.929 115.700 -0.870 0.000 2.474 119 S HA -0.035 4.402 4.470 -0.056 0.000 0.235 119 S C 1.752 176.179 174.600 -0.288 0.000 0.997 119 S CA 0.326 58.106 58.200 -0.700 0.000 0.949 119 S CB -0.047 62.491 63.200 -1.104 0.000 0.766 119 S HN 0.167 nan 8.310 nan 0.000 0.517 120 L N 1.114 122.218 121.223 -0.199 0.000 2.529 120 L HA 0.408 4.715 4.340 -0.056 0.000 0.223 120 L C 1.933 178.735 176.870 -0.114 0.000 1.113 120 L CA 0.964 55.792 54.840 -0.021 0.000 0.861 120 L CB -0.897 41.276 42.059 0.190 0.000 1.012 120 L HN 0.620 nan 8.230 nan 0.000 0.461 121 G N -1.383 107.241 108.800 -0.292 0.000 2.179 121 G HA2 -0.164 3.763 3.960 -0.056 0.000 0.220 121 G HA3 -0.164 3.763 3.960 -0.056 0.000 0.220 121 G C 0.555 175.104 174.900 -0.584 0.000 0.990 121 G CA 0.145 45.075 45.100 -0.282 0.000 0.646 121 G HN 0.630 nan 8.290 nan 0.000 0.517 122 A N -0.308 121.915 122.820 -0.994 0.000 2.287 122 A HA 0.623 4.910 4.320 -0.056 0.000 0.273 122 A C 0.016 177.228 177.584 -0.621 0.000 1.091 122 A CA 0.353 51.562 52.037 -1.380 0.000 0.817 122 A CB 0.575 18.783 19.000 -1.320 0.000 1.069 122 A HN 0.344 nan 8.150 nan 0.000 0.492 123 D N -0.170 119.987 120.400 -0.404 0.000 2.317 123 D HA 0.594 5.200 4.640 -0.056 0.000 0.234 123 D C -0.242 175.952 176.300 -0.175 0.000 1.112 123 D CA 0.781 54.659 54.000 -0.203 0.000 0.840 123 D CB 0.915 41.720 40.800 0.008 0.000 1.078 123 D HN 0.767 nan 8.370 nan 0.000 0.486 124 A N 3.163 125.773 122.820 -0.351 0.000 2.587 124 A HA 0.758 5.045 4.320 -0.056 0.000 0.293 124 A C -1.727 175.595 177.584 -0.437 0.000 1.087 124 A CA -0.655 51.281 52.037 -0.168 0.000 0.692 124 A CB 1.014 20.004 19.000 -0.017 0.000 1.291 124 A HN 0.520 nan 8.150 nan 0.000 0.407 125 Y N -1.274 119.171 120.300 0.242 0.000 2.625 125 Y HA 0.619 5.136 4.550 -0.056 0.000 0.338 125 Y C -0.338 175.496 175.900 -0.110 0.000 1.123 125 Y CA -0.905 57.206 58.100 0.018 0.000 1.046 125 Y CB 2.270 40.755 38.460 0.041 0.000 1.299 125 Y HN 0.529 nan 8.280 nan 0.000 0.464 126 V N 2.418 122.211 119.914 -0.201 0.000 2.823 126 V HA 0.457 4.544 4.120 -0.056 0.000 0.312 126 V C -0.525 175.494 176.094 -0.124 0.000 1.072 126 V CA -0.982 61.157 62.300 -0.269 0.000 0.937 126 V CB 2.280 33.685 31.823 -0.697 0.000 1.013 126 V HN 0.543 nan 8.190 nan 0.000 0.430 127 I N 3.330 123.927 120.570 0.045 0.000 2.352 127 I HA 0.207 4.344 4.170 -0.056 0.000 0.290 127 I C 0.552 176.806 176.117 0.227 0.000 1.036 127 I CA -0.180 61.181 61.300 0.102 0.000 1.336 127 I CB 0.717 38.764 38.000 0.077 0.000 1.407 127 I HN 0.609 nan 8.210 nan 0.000 0.497 128 N N 5.268 124.117 118.700 0.248 0.000 2.411 128 N HA 0.033 4.739 4.740 -0.056 0.000 0.265 128 N C 0.875 176.423 175.510 0.063 0.000 1.266 128 N CA 1.472 54.606 53.050 0.140 0.000 0.889 128 N CB 0.655 39.141 38.487 -0.003 0.000 1.069 128 N HN 0.888 nan 8.380 nan 0.000 0.476 129 G N 1.707 110.548 108.800 0.068 0.000 2.213 129 G HA2 -0.086 3.840 3.960 -0.056 0.000 0.236 129 G HA3 -0.086 3.840 3.960 -0.056 0.000 0.236 129 G C 0.806 175.758 174.900 0.087 0.000 0.991 129 G CA 0.366 45.495 45.100 0.048 0.000 0.629 129 G HN 1.444 nan 8.290 nan 0.000 0.517 130 G N -0.653 108.232 108.800 0.142 0.000 2.601 130 G HA2 -0.034 3.893 3.960 -0.056 0.000 0.252 130 G HA3 -0.034 3.893 3.960 -0.056 0.000 0.252 130 G C 0.680 175.667 174.900 0.145 0.000 1.294 130 G CA 0.688 45.922 45.100 0.223 0.000 0.912 130 G HN 1.480 nan 8.290 nan 0.000 0.574 131 F N 1.201 121.216 119.950 0.108 0.000 2.186 131 F HA -0.007 4.486 4.527 -0.056 0.000 0.299 131 F C 2.940 178.722 175.800 -0.030 0.000 1.090 131 F CA 2.671 60.649 58.000 -0.037 0.000 1.307 131 F CB -0.291 38.804 39.000 0.158 0.000 1.019 131 F HN 0.509 nan 8.300 nan 0.000 0.489 132 Q N 0.580 120.408 119.800 0.047 0.000 2.084 132 Q HA -0.094 4.213 4.340 -0.056 0.000 0.202 132 Q C 2.133 178.049 176.000 -0.141 0.000 0.978 132 Q CA 1.821 57.595 55.803 -0.049 0.000 0.844 132 Q CB -0.693 28.085 28.738 0.067 0.000 0.898 132 Q HN 0.452 nan 8.270 nan 0.000 0.426 133 A N -1.009 121.753 122.820 -0.096 0.000 2.252 133 A HA 0.006 4.293 4.320 -0.056 0.000 0.207 133 A C 1.570 179.050 177.584 -0.173 0.000 1.194 133 A CA 0.312 52.286 52.037 -0.106 0.000 0.809 133 A CB -0.436 18.533 19.000 -0.052 0.000 0.814 133 A HN 0.448 nan 8.150 nan 0.000 0.482 134 C N -1.290 117.830 119.300 -0.301 0.000 2.520 134 C HA 0.107 4.533 4.460 -0.056 0.000 0.291 134 C C 2.569 177.317 174.990 -0.403 0.000 1.364 134 C CA 0.839 59.632 59.018 -0.374 0.000 1.781 134 C CB -0.443 26.988 27.740 -0.516 0.000 2.171 134 C HN 0.796 nan 8.230 nan 0.000 0.516 135 K N 1.903 121.958 120.400 -0.575 0.000 2.044 135 K HA -0.157 4.130 4.320 -0.056 0.000 0.210 135 K C 1.615 178.078 176.600 -0.227 0.000 1.049 135 K CA 2.122 58.158 56.287 -0.417 0.000 0.927 135 K CB -0.346 31.893 32.500 -0.434 0.000 0.713 135 K HN 0.377 nan 8.250 nan 0.000 0.443 136 A N -0.268 122.438 122.820 -0.189 0.000 2.265 136 A HA 0.274 4.560 4.320 -0.056 0.000 0.213 136 A C 1.317 178.839 177.584 -0.103 0.000 1.255 136 A CA 0.771 52.738 52.037 -0.117 0.000 0.862 136 A CB -0.269 18.679 19.000 -0.087 0.000 0.852 136 A HN 0.486 nan 8.150 nan 0.000 0.484 137 A N -2.038 120.709 122.820 -0.122 0.000 2.551 137 A HA 0.491 4.778 4.320 -0.056 0.000 0.252 137 A C 1.344 178.873 177.584 -0.092 0.000 1.199 137 A CA 0.757 52.735 52.037 -0.098 0.000 0.972 137 A CB -0.361 18.579 19.000 -0.101 0.000 1.153 137 A HN 1.773 nan 8.150 nan 0.000 0.559 138 G N 0.298 109.036 108.800 -0.103 0.000 2.289 138 G HA2 -0.145 3.781 3.960 -0.056 0.000 0.280 138 G HA3 -0.145 3.781 3.960 -0.056 0.000 0.280 138 G C -0.251 174.600 174.900 -0.082 0.000 1.089 138 G CA 0.133 45.182 45.100 -0.085 0.000 0.939 138 G HN 0.326 nan 8.290 nan 0.000 0.499 139 L N 0.324 121.482 121.223 -0.107 0.000 2.375 139 L HA 0.447 4.753 4.340 -0.056 0.000 0.271 139 L C 1.268 178.098 176.870 -0.068 0.000 1.107 139 L CA -0.447 54.341 54.840 -0.087 0.000 0.806 139 L CB 0.809 42.801 42.059 -0.113 0.000 1.146 139 L HN 0.389 nan 8.230 nan 0.000 0.447 143 S N -0.608 114.847 115.700 -0.408 0.000 2.704 143 S HA 0.857 5.294 4.470 -0.056 0.000 0.296 143 S C -0.082 174.450 174.600 -0.113 0.000 1.138 143 S CA -0.159 57.861 58.200 -0.301 0.000 0.875 143 S CB 1.690 64.797 63.200 -0.155 0.000 1.151 143 S HN 1.012 nan 8.310 nan 0.000 0.500 144 G N 1.210 109.980 108.800 -0.049 0.000 2.726 144 G HA2 -0.211 3.715 3.960 -0.056 0.000 0.261 144 G HA3 -0.211 3.715 3.960 -0.056 0.000 0.261 144 G C -0.536 174.430 174.900 0.109 0.000 1.352 144 G CA -0.003 45.117 45.100 0.033 0.000 0.906 144 G HN 0.748 nan 8.290 nan 0.000 0.566 145 E N 1.422 121.696 120.200 0.123 0.000 2.265 145 E HA 0.474 4.791 4.350 -0.056 0.000 0.272 145 E C -1.746 174.937 176.600 0.138 0.000 1.067 145 E CA -0.851 55.645 56.400 0.160 0.000 0.900 145 E CB 0.467 30.240 29.700 0.121 0.000 1.017 145 E HN 0.417 nan 8.360 nan 0.000 0.431 146 P HA 0.132 nan 4.420 nan 0.000 0.276 146 P C -0.878 176.483 177.300 0.100 0.000 1.235 146 P CA -0.192 62.991 63.100 0.137 0.000 0.772 146 P CB 1.181 32.983 31.700 0.169 0.000 0.871 147 S N 1.157 116.902 115.700 0.076 0.000 2.143 147 S HA 0.351 4.788 4.470 -0.056 0.000 0.188 147 S C 0.500 175.129 174.600 0.049 0.000 1.431 147 S CA -0.102 58.133 58.200 0.058 0.000 1.253 147 S CB -0.124 63.105 63.200 0.048 0.000 1.137 147 S HN 0.349 nan 8.310 nan 0.000 0.457 148 S N 0.943 116.675 115.700 0.053 0.000 3.669 148 S HA 0.491 4.927 4.470 -0.056 0.000 0.171 148 S C -0.646 173.977 174.600 0.038 0.000 0.855 148 S CA -0.199 58.028 58.200 0.045 0.000 1.037 148 S CB 0.168 63.399 63.200 0.051 0.000 1.477 148 S HN 0.421 nan 8.310 nan 0.000 0.854 149 L N 2.810 124.059 121.223 0.043 0.000 2.457 149 L HA 0.454 4.761 4.340 -0.056 0.000 0.252 149 L C -2.186 174.699 176.870 0.025 0.000 1.132 149 L CA -1.089 53.770 54.840 0.032 0.000 0.938 149 L CB 0.791 42.870 42.059 0.034 0.000 1.246 149 L HN 0.274 nan 8.230 nan 0.000 0.476 150 P HA 0.020 nan 4.420 nan 0.000 0.208 150 P C -0.116 177.171 177.300 -0.022 0.000 1.203 150 P CA -0.054 63.037 63.100 -0.015 0.000 0.920 150 P CB 0.156 31.839 31.700 -0.029 0.000 0.769 151 R N -1.266 119.221 120.500 -0.022 0.000 2.382 151 R HA -0.050 4.257 4.340 -0.056 0.000 0.344 151 R C -2.585 173.696 176.300 -0.031 0.000 1.012 151 R CA -0.361 55.727 56.100 -0.019 0.000 0.652 151 R CB -1.773 28.523 30.300 -0.007 0.000 2.004 151 R HN 0.175 nan 8.270 nan 0.000 0.454 152 P HA 0.143 nan 4.420 nan 0.000 0.268 152 P C -0.672 176.617 177.300 -0.019 0.000 1.205 152 P CA 0.090 63.165 63.100 -0.040 0.000 0.771 152 P CB 1.001 32.681 31.700 -0.033 0.000 0.858 153 A N 1.811 124.624 122.820 -0.011 0.000 2.306 153 A HA 0.570 4.856 4.320 -0.056 0.000 0.330 153 A C 0.869 178.474 177.584 0.036 0.000 1.146 153 A CA 0.022 52.073 52.037 0.023 0.000 0.827 153 A CB 0.434 19.464 19.000 0.050 0.000 1.178 153 A HN 0.602 nan 8.150 nan 0.000 0.490 154 T N -2.260 112.330 114.554 0.060 0.000 3.016 154 T HA 0.243 4.559 4.350 -0.056 0.000 0.271 154 T C 0.272 175.049 174.700 0.129 0.000 0.968 154 T CA 0.317 62.458 62.100 0.067 0.000 0.891 154 T CB -0.377 68.517 68.868 0.045 0.000 1.149 154 T HN 0.757 nan 8.240 nan 0.000 0.524 155 H N -0.404 118.686 119.070 0.033 0.000 2.572 155 H HA 0.390 4.912 4.556 -0.056 0.000 0.359 155 H C -1.664 173.723 175.328 0.098 0.000 1.134 155 H CA -0.900 55.170 56.048 0.036 0.000 1.187 155 H CB 1.835 31.578 29.762 -0.032 0.000 1.597 155 H HN 0.345 nan 8.280 nan 0.000 0.524 156 W N 8.497 129.299 121.300 -0.830 0.000 2.336 156 W HA 0.247 4.873 4.660 -0.056 0.000 0.315 156 W C -2.402 173.651 176.519 -0.777 0.000 1.016 156 W CA -2.075 54.909 57.345 -0.601 0.000 1.318 156 W CB 1.745 31.028 29.460 -0.295 0.000 1.247 156 W HN 0.600 nan 8.180 nan 0.000 0.414 157 P HA 0.112 nan 4.420 nan 0.000 0.261 157 P C -0.137 176.584 177.300 -0.966 0.000 1.268 157 P CA 0.521 63.027 63.100 -0.990 0.000 0.833 157 P CB 0.400 31.483 31.700 -1.029 0.000 1.231 158 F N 0.312 119.663 119.950 -0.999 0.000 2.452 158 F HA 0.384 4.878 4.527 -0.055 0.000 0.353 158 F C 1.440 177.208 175.800 -0.054 0.000 1.089 158 F CA -1.396 56.265 58.000 -0.565 0.000 1.080 158 F CB 0.722 39.276 39.000 -0.744 0.000 1.399 158 F HN -0.516 nan 8.300 nan 0.000 0.492 159 K N -0.141 120.441 120.400 0.304 0.000 2.230 159 K HA 0.144 4.431 4.320 -0.056 0.000 0.253 159 K C 0.285 177.104 176.600 0.365 0.000 1.008 159 K CA 0.037 56.474 56.287 0.250 0.000 0.910 159 K CB 0.582 33.159 32.500 0.128 0.000 0.994 159 K HN 0.586 nan 8.250 nan 0.000 0.495 160 T N -0.144 114.514 114.554 0.174 0.000 3.014 160 T HA 0.134 4.450 4.350 -0.056 0.000 0.250 160 T C 0.087 174.738 174.700 -0.081 0.000 1.060 160 T CA 0.008 62.137 62.100 0.048 0.000 1.040 160 T CB 0.372 69.259 68.868 0.032 0.000 0.971 160 T HN 0.661 nan 8.240 nan 0.000 0.497 161 A N 0.687 123.477 122.820 -0.050 0.000 2.386 161 A HA 0.746 5.033 4.320 -0.056 0.000 0.311 161 A C -0.843 176.719 177.584 -0.037 0.000 1.068 161 A CA -0.824 51.151 52.037 -0.102 0.000 0.743 161 A CB 0.668 19.680 19.000 0.021 0.000 1.258 161 A HN 0.319 nan 8.150 nan 0.000 0.429 162 F N 1.723 121.752 119.950 0.132 0.000 2.607 162 F HA 0.148 4.641 4.527 -0.055 0.000 0.374 162 F C 1.207 177.144 175.800 0.228 0.000 1.104 162 F CA 0.543 58.601 58.000 0.098 0.000 1.296 162 F CB 0.666 39.713 39.000 0.079 0.000 1.085 162 F HN 0.461 nan 8.300 nan 0.000 0.584 163 Q N 1.282 121.253 119.800 0.285 0.000 2.248 163 Q HA 0.195 4.502 4.340 -0.056 0.000 0.263 163 Q C -0.202 176.031 176.000 0.388 0.000 1.007 163 Q CA -1.068 54.891 55.803 0.260 0.000 0.877 163 Q CB 1.238 30.024 28.738 0.080 0.000 1.315 163 Q HN 0.721 nan 8.270 nan 0.000 0.454 164 H N 0.368 119.564 119.070 0.210 0.000 2.748 164 H HA -0.225 4.298 4.556 -0.055 0.000 0.322 164 H C -1.221 174.376 175.328 0.448 0.000 1.208 164 H CA 1.466 57.590 56.048 0.127 0.000 1.151 164 H CB -1.458 28.287 29.762 -0.029 0.000 1.505 164 H HN 0.726 nan 8.280 nan 0.000 0.429 165 H N -1.793 117.457 119.070 0.299 0.000 2.930 165 H HA 0.583 5.105 4.556 -0.056 0.000 0.371 165 H C -1.473 173.948 175.328 0.155 0.000 1.169 165 H CA -1.053 55.148 56.048 0.255 0.000 1.157 165 H CB 0.939 30.885 29.762 0.307 0.000 1.789 165 H HN 0.183 nan 8.280 nan 0.000 0.547 166 Y N 2.200 122.572 120.300 0.120 0.000 2.352 166 Y HA 0.313 4.830 4.550 -0.055 0.000 0.339 166 Y C 0.185 176.138 175.900 0.088 0.000 0.992 166 Y CA -1.284 56.784 58.100 -0.054 0.000 1.100 166 Y CB 1.563 39.935 38.460 -0.147 0.000 1.192 166 Y HN 0.351 nan 8.280 nan 0.000 0.458 167 L N 2.892 124.235 121.223 0.200 0.000 2.476 167 L HA 0.032 4.339 4.340 -0.056 0.000 0.264 167 L C 1.473 178.392 176.870 0.081 0.000 1.224 167 L CA -0.444 54.528 54.840 0.219 0.000 0.821 167 L CB 0.361 42.510 42.059 0.150 0.000 1.101 167 L HN 0.635 nan 8.230 nan 0.000 0.488 168 V N -1.264 118.703 119.914 0.088 0.000 2.278 168 V HA -0.313 3.774 4.120 -0.056 0.000 0.251 168 V C 1.452 177.509 176.094 -0.061 0.000 1.062 168 V CA 2.101 64.356 62.300 -0.074 0.000 1.038 168 V CB -0.682 31.209 31.823 0.114 0.000 0.646 168 V HN 0.830 nan 8.190 nan 0.000 0.447 169 D N -0.253 120.144 120.400 -0.006 0.000 2.347 169 D HA -0.048 4.559 4.640 -0.056 0.000 0.215 169 D C 2.090 178.325 176.300 -0.109 0.000 0.976 169 D CA 0.899 54.882 54.000 -0.028 0.000 0.884 169 D CB 0.043 40.846 40.800 0.006 0.000 0.915 169 D HN 0.674 nan 8.370 nan 0.000 0.526 170 E N 0.169 120.283 120.200 -0.143 0.000 2.385 170 E HA 0.072 4.389 4.350 -0.056 0.000 0.194 170 E C 0.578 176.786 176.600 -0.654 0.000 1.013 170 E CA -0.096 56.154 56.400 -0.250 0.000 0.866 170 E CB 0.489 30.155 29.700 -0.057 0.000 0.832 170 E HN 0.257 nan 8.360 nan 0.000 0.500 171 I N 3.494 123.699 120.570 -0.608 0.000 2.662 171 I HA -0.001 4.136 4.170 -0.056 0.000 0.285 171 I C -2.123 173.674 176.117 -0.533 0.000 1.161 171 I CA -1.693 59.152 61.300 -0.758 0.000 1.415 171 I CB 0.008 37.757 38.000 -0.419 0.000 1.385 171 I HN -0.218 nan 8.210 nan 0.000 0.552 172 P HA 0.053 nan 4.420 nan 0.000 0.266 172 P C -1.975 175.203 177.300 -0.202 0.000 1.195 172 P CA -0.901 62.014 63.100 -0.308 0.000 0.768 172 P CB 0.080 31.634 31.700 -0.243 0.000 0.838 173 P HA -0.187 nan 4.420 nan 0.000 0.217 173 P C 0.837 178.086 177.300 -0.086 0.000 1.148 173 P CA 1.499 64.534 63.100 -0.107 0.000 0.828 173 P CB -0.013 31.634 31.700 -0.089 0.000 0.783 174 Q N -0.910 118.842 119.800 -0.081 0.000 2.182 174 Q HA 0.324 4.631 4.340 -0.056 0.000 0.270 174 Q C -0.201 175.757 176.000 -0.071 0.000 0.861 174 Q CA -0.599 55.165 55.803 -0.065 0.000 1.098 174 Q CB -0.241 28.469 28.738 -0.047 0.000 1.188 174 Q HN -0.034 nan 8.270 nan 0.000 0.464 175 A N 1.390 124.158 122.820 -0.088 0.000 2.531 175 A HA 0.315 4.601 4.320 -0.056 0.000 0.236 175 A C 0.178 177.701 177.584 -0.102 0.000 1.062 175 A CA -0.209 51.783 52.037 -0.075 0.000 0.760 175 A CB 0.065 19.017 19.000 -0.081 0.000 0.995 175 A HN 0.580 nan 8.150 nan 0.000 0.501 176 I N 2.328 122.788 120.570 -0.184 0.000 2.416 176 I HA 0.188 4.325 4.170 -0.056 0.000 0.288 176 I C -0.139 175.868 176.117 -0.183 0.000 1.051 176 I CA 0.461 61.557 61.300 -0.341 0.000 1.375 176 I CB 0.410 37.868 38.000 -0.903 0.000 1.407 176 I HN 0.438 nan 8.210 nan 0.000 0.516 177 I N 5.713 126.229 120.570 -0.089 0.000 2.474 177 I HA 0.357 4.494 4.170 -0.056 0.000 0.294 177 I C 0.256 176.370 176.117 -0.005 0.000 1.005 177 I CA -0.440 60.879 61.300 0.031 0.000 1.113 177 I CB 2.206 40.226 38.000 0.034 0.000 1.289 177 I HN 0.563 nan 8.210 nan 0.000 0.436 178 T N 0.304 114.841 114.554 -0.028 0.000 2.950 178 T HA 0.506 4.823 4.350 -0.056 0.000 0.288 178 T C -0.971 173.646 174.700 -0.138 0.000 1.035 178 T CA -0.759 61.228 62.100 -0.190 0.000 1.028 178 T CB 2.410 70.952 68.868 -0.544 0.000 1.109 178 T HN 0.451 nan 8.240 nan 0.000 0.514 179 D N 0.019 120.333 120.400 -0.143 0.000 2.620 179 D HA 0.533 5.140 4.640 -0.056 0.000 0.252 179 D C 0.417 176.667 176.300 -0.083 0.000 1.207 179 D CA -0.738 53.238 54.000 -0.039 0.000 0.884 179 D CB 1.825 42.691 40.800 0.110 0.000 1.262 179 D HN 0.678 nan 8.370 nan 0.000 0.552 180 A N 4.349 127.169 122.820 -0.001 0.000 2.218 180 A HA 0.117 4.404 4.320 -0.056 0.000 0.209 180 A C 1.156 178.827 177.584 0.145 0.000 1.168 180 A CA 0.134 52.214 52.037 0.072 0.000 0.804 180 A CB 0.023 19.112 19.000 0.147 0.000 0.834 180 A HN 0.499 nan 8.150 nan 0.000 0.482 181 R N 1.181 121.748 120.500 0.111 0.000 2.784 181 R HA 0.234 4.541 4.340 -0.056 0.000 0.266 181 R C 0.807 177.134 176.300 0.045 0.000 1.044 181 R CA 0.468 56.647 56.100 0.131 0.000 1.151 181 R CB 0.298 30.673 30.300 0.125 0.000 1.037 181 R HN 0.483 nan 8.270 nan 0.000 0.478 182 S N 0.860 116.577 115.700 0.029 0.000 2.559 182 S HA -0.023 4.414 4.470 -0.056 0.000 0.282 182 S C 1.339 175.939 174.600 -0.001 0.000 1.336 182 S CA -0.106 58.067 58.200 -0.044 0.000 1.037 182 S CB 1.296 64.468 63.200 -0.045 0.000 0.853 182 S HN 0.699 nan 8.310 nan 0.000 0.523 183 A N 2.191 124.981 122.820 -0.050 0.000 1.940 183 A HA -0.127 4.160 4.320 -0.056 0.000 0.219 183 A C 1.833 179.461 177.584 0.072 0.000 1.176 183 A CA 1.914 53.949 52.037 -0.004 0.000 0.631 183 A CB -1.169 17.794 19.000 -0.063 0.000 0.814 183 A HN 0.909 nan 8.150 nan 0.000 0.446 184 D N -0.620 119.784 120.400 0.007 0.000 2.104 184 D HA -0.143 4.464 4.640 -0.056 0.000 0.194 184 D C 2.264 178.647 176.300 0.137 0.000 0.994 184 D CA 1.367 55.355 54.000 -0.020 0.000 0.830 184 D CB -0.249 40.436 40.800 -0.191 0.000 0.959 184 D HN 0.491 nan 8.370 nan 0.000 0.452 185 R N -0.706 119.886 120.500 0.153 0.000 2.062 185 R HA -0.063 4.244 4.340 -0.056 0.000 0.231 185 R C 2.320 178.697 176.300 0.129 0.000 1.136 185 R CA 0.761 56.974 56.100 0.188 0.000 0.948 185 R CB -0.584 29.805 30.300 0.147 0.000 0.845 185 R HN 0.172 nan 8.270 nan 0.000 0.430 186 F N 1.363 121.302 119.950 -0.019 0.000 2.091 186 F HA -0.200 4.297 4.527 -0.051 0.000 0.299 186 F C 1.983 177.847 175.800 0.107 0.000 1.103 186 F CA 1.762 59.746 58.000 -0.026 0.000 1.228 186 F CB -0.128 38.804 39.000 -0.114 0.000 0.984 186 F HN 0.004 nan 8.300 nan 0.000 0.477 187 A N -0.328 122.626 122.820 0.222 0.000 2.278 187 A HA 0.195 4.481 4.320 -0.056 0.000 0.212 187 A C 0.930 178.547 177.584 0.055 0.000 1.213 187 A CA 0.371 52.498 52.037 0.150 0.000 0.840 187 A CB -1.279 17.831 19.000 0.184 0.000 0.866 187 A HN 0.341 nan 8.150 nan 0.000 0.489 188 S N -0.067 115.664 115.700 0.050 0.000 2.560 188 S HA 0.263 4.699 4.470 -0.056 0.000 0.284 188 S C 1.020 175.528 174.600 -0.154 0.000 1.327 188 S CA 0.371 58.587 58.200 0.028 0.000 1.055 188 S CB 0.889 64.116 63.200 0.045 0.000 0.868 188 S HN 0.630 nan 8.310 nan 0.000 0.506 189 T N -0.698 113.691 114.554 -0.275 0.000 3.348 189 T HA 0.061 4.377 4.350 -0.056 0.000 0.233 189 T C 1.654 176.046 174.700 -0.514 0.000 0.960 189 T CA 0.740 62.446 62.100 -0.657 0.000 1.343 189 T CB -1.079 67.146 68.868 -1.072 0.000 1.068 189 T HN 1.046 nan 8.240 nan 0.000 0.410 190 V N 0.183 119.822 119.914 -0.458 0.000 3.565 190 V HA 0.502 4.589 4.120 -0.056 0.000 0.260 190 V C 0.417 176.355 176.094 -0.258 0.000 1.231 190 V CA -0.239 61.855 62.300 -0.344 0.000 1.100 190 V CB -0.891 30.644 31.823 -0.480 0.000 0.807 190 V HN 0.718 nan 8.190 nan 0.000 0.454 191 R N 0.501 120.838 120.500 -0.272 0.000 2.698 191 R HA 0.821 5.127 4.340 -0.056 0.000 0.275 191 R C -3.318 172.757 176.300 -0.375 0.000 1.001 191 R CA -1.951 53.992 56.100 -0.261 0.000 0.896 191 R CB 0.635 30.796 30.300 -0.232 0.000 1.218 191 R HN 0.089 nan 8.270 nan 0.000 0.462 192 P HA 0.304 nan 4.420 nan 0.000 0.278 192 P C -1.162 175.816 177.300 -0.537 0.000 1.266 192 P CA -0.437 62.503 63.100 -0.267 0.000 0.807 192 P CB 0.687 32.360 31.700 -0.045 0.000 1.094 193 Y N -1.142 119.186 120.300 0.047 0.000 2.630 193 Y HA 0.511 5.026 4.550 -0.058 0.000 0.337 193 Y C 1.400 177.324 175.900 0.040 0.000 1.051 193 Y CA -0.035 58.081 58.100 0.027 0.000 1.121 193 Y CB 1.134 39.600 38.460 0.011 0.000 1.299 193 Y HN 0.740 nan 8.280 nan 0.000 0.498 194 A N 1.021 123.971 122.820 0.216 0.000 5.483 194 A HA -0.329 3.957 4.320 -0.056 0.000 0.309 194 A C 1.583 179.229 177.584 0.104 0.000 1.898 194 A CA 1.946 54.061 52.037 0.131 0.000 0.716 194 A CB -1.948 17.131 19.000 0.130 0.000 1.309 194 A HN 1.523 nan 8.150 nan 0.000 0.380 195 A N -0.758 122.127 122.820 0.109 0.000 2.206 195 A HA 0.327 4.613 4.320 -0.056 0.000 0.211 195 A C 0.506 178.150 177.584 0.100 0.000 1.158 195 A CA 1.222 53.314 52.037 0.092 0.000 0.761 195 A CB -0.525 18.534 19.000 0.099 0.000 0.801 195 A HN 0.689 nan 8.150 nan 0.000 0.473 196 D N 0.960 121.442 120.400 0.138 0.000 2.382 196 D HA 0.348 4.955 4.640 -0.056 0.000 0.245 196 D C 0.101 176.462 176.300 0.102 0.000 1.120 196 D CA 0.340 54.448 54.000 0.180 0.000 0.890 196 D CB 0.878 41.855 40.800 0.295 0.000 1.201 196 D HN 0.065 nan 8.370 nan 0.000 0.433 200 G N 0.009 108.722 108.800 -0.146 0.000 2.615 200 G HA2 0.323 4.250 3.960 -0.056 0.000 0.218 200 G HA3 0.323 4.250 3.960 -0.056 0.000 0.218 200 G C -0.872 173.440 174.900 -0.980 0.000 1.339 200 G CA -0.040 44.785 45.100 -0.459 0.000 0.884 200 G HN 1.454 nan 8.290 nan 0.000 0.559 201 H N -1.970 116.498 119.070 -1.004 0.000 2.960 201 H HA 0.603 5.125 4.556 -0.056 0.000 0.323 201 H C -0.034 174.868 175.328 -0.711 0.000 1.326 201 H CA -0.938 54.306 56.048 -1.340 0.000 1.124 201 H CB 0.879 29.987 29.762 -1.089 0.000 1.853 201 H HN 0.711 nan 8.280 nan 0.000 0.536 202 I N 1.368 121.773 120.570 -0.275 0.000 2.683 202 I HA -0.093 4.044 4.170 -0.056 0.000 0.286 202 I C 0.915 177.066 176.117 0.057 0.000 1.175 202 I CA 0.450 61.700 61.300 -0.083 0.000 1.429 202 I CB 0.130 37.967 38.000 -0.271 0.000 1.371 202 I HN 0.523 nan 8.210 nan 0.000 0.569 203 E N 4.746 124.987 120.200 0.069 0.000 2.415 203 E HA 0.165 4.482 4.350 -0.056 0.000 0.263 203 E C 1.110 177.756 176.600 0.075 0.000 0.995 203 E CA 1.008 57.452 56.400 0.072 0.000 0.915 203 E CB 0.388 30.117 29.700 0.048 0.000 0.951 203 E HN 0.838 nan 8.360 nan 0.000 0.449 204 G N 2.586 111.446 108.800 0.101 0.000 2.217 204 G HA2 -0.329 3.598 3.960 -0.056 0.000 0.246 204 G HA3 -0.329 3.598 3.960 -0.056 0.000 0.246 204 G C 0.370 175.301 174.900 0.052 0.000 0.990 204 G CA 0.005 45.141 45.100 0.059 0.000 0.627 204 G HN 0.919 nan 8.290 nan 0.000 0.522 205 A N 0.616 123.484 122.820 0.080 0.000 2.498 205 A HA 0.582 4.869 4.320 -0.056 0.000 0.239 205 A C 0.799 178.425 177.584 0.070 0.000 1.068 205 A CA 0.542 52.616 52.037 0.062 0.000 0.766 205 A CB 0.147 19.201 19.000 0.091 0.000 1.003 205 A HN 0.621 nan 8.150 nan 0.000 0.497 206 R N 2.234 122.713 120.500 -0.036 0.000 2.294 206 R HA 0.240 4.547 4.340 -0.056 0.000 0.319 206 R C -0.432 175.653 176.300 -0.358 0.000 0.984 206 R CA -0.421 55.586 56.100 -0.156 0.000 0.861 206 R CB 1.050 31.297 30.300 -0.090 0.000 1.104 206 R HN 0.868 nan 8.270 nan 0.000 0.451 207 N N 3.023 121.246 118.700 -0.795 0.000 2.442 207 N HA 0.071 4.778 4.740 -0.056 0.000 0.265 207 N C -1.016 174.190 175.510 -0.507 0.000 1.138 207 N CA -0.287 52.165 53.050 -0.997 0.000 0.956 207 N CB 0.627 38.035 38.487 -1.800 0.000 1.067 207 N HN 0.204 nan 8.380 nan 0.000 0.474 208 L N 7.047 128.062 121.223 -0.347 0.000 2.457 208 L HA 0.512 4.818 4.340 -0.056 0.000 0.252 208 L C -2.615 174.152 176.870 -0.171 0.000 1.132 208 L CA -2.187 52.522 54.840 -0.219 0.000 0.938 208 L CB 1.141 43.117 42.059 -0.138 0.000 1.246 208 L HN 0.457 nan 8.230 nan 0.000 0.476 209 P HA 0.033 nan 4.420 nan 0.000 0.262 209 P C 0.028 177.192 177.300 -0.226 0.000 1.199 209 P CA 0.205 63.183 63.100 -0.204 0.000 0.763 209 P CB 0.158 31.705 31.700 -0.255 0.000 0.790 210 Y N 2.480 122.744 120.300 -0.060 0.000 2.333 210 Y HA -0.217 4.299 4.550 -0.057 0.000 0.290 210 Y C 1.884 177.772 175.900 -0.020 0.000 1.144 210 Y CA 1.700 59.827 58.100 0.045 0.000 1.228 210 Y CB -2.112 36.420 38.460 0.120 0.000 0.985 210 Y HN 0.311 nan 8.280 nan 0.000 0.542 211 T N -1.509 112.523 114.554 -0.869 0.000 2.849 211 T HA -0.256 4.060 4.350 -0.056 0.000 0.270 211 T C 2.005 176.523 174.700 -0.303 0.000 1.066 211 T CA 1.332 63.091 62.100 -0.568 0.000 1.130 211 T CB -1.055 67.472 68.868 -0.568 0.000 0.864 211 T HN 0.626 nan 8.240 nan 0.000 0.481 212 S N 1.867 117.344 115.700 -0.373 0.000 2.419 212 S HA -0.235 4.201 4.470 -0.056 0.000 0.235 212 S C 1.737 176.160 174.600 -0.296 0.000 1.019 212 S CA 0.922 58.912 58.200 -0.349 0.000 0.982 212 S CB -0.922 62.028 63.200 -0.416 0.000 0.789 212 S HN 0.767 nan 8.310 nan 0.000 0.490 213 H N 0.784 119.826 119.070 -0.047 0.000 2.539 213 H HA 0.435 4.958 4.556 -0.056 0.000 0.267 213 H C 0.198 175.491 175.328 -0.059 0.000 0.982 213 H CA 0.182 56.205 56.048 -0.042 0.000 1.146 213 H CB -0.071 29.675 29.762 -0.027 0.000 1.382 213 H HN 0.426 nan 8.280 nan 0.000 0.577 214 L N 1.155 122.394 121.223 0.026 0.000 2.362 214 L HA 0.481 4.788 4.340 -0.056 0.000 0.271 214 L C -0.176 176.683 176.870 -0.019 0.000 1.002 214 L CA -1.276 53.570 54.840 0.011 0.000 0.818 214 L CB 2.682 44.768 42.059 0.045 0.000 1.298 214 L HN -0.201 nan 8.230 nan 0.000 0.420 215 V N -1.734 118.170 119.914 -0.017 0.000 2.656 215 V HA 0.401 4.488 4.120 -0.056 0.000 0.307 215 V C 0.034 176.122 176.094 -0.011 0.000 1.051 215 V CA -0.476 61.812 62.300 -0.020 0.000 0.893 215 V CB 1.634 33.443 31.823 -0.023 0.000 0.999 215 V HN 0.787 nan 8.190 nan 0.000 0.426 216 T N 3.783 118.332 114.554 -0.010 0.000 3.843 216 T HA 0.155 4.471 4.350 -0.056 0.000 0.227 216 T C 0.575 175.274 174.700 -0.002 0.000 1.043 216 T CA -0.263 61.837 62.100 -0.001 0.000 1.012 216 T CB -0.941 67.927 68.868 0.000 0.000 1.279 216 T HN 0.778 nan 8.240 nan 0.000 0.730 217 R N 1.833 122.329 120.500 -0.006 0.000 2.402 217 R HA 0.397 4.703 4.340 -0.056 0.000 0.331 217 R C 1.087 177.383 176.300 -0.007 0.000 1.040 217 R CA 1.123 57.218 56.100 -0.010 0.000 0.980 217 R CB -0.680 29.610 30.300 -0.016 0.000 0.967 217 R HN 0.757 nan 8.270 nan 0.000 0.440 218 G N 3.815 112.612 108.800 -0.006 0.000 2.662 218 G HA2 -0.292 3.635 3.960 -0.056 0.000 0.236 218 G HA3 -0.292 3.635 3.960 -0.056 0.000 0.236 218 G C -0.506 174.397 174.900 0.006 0.000 1.212 218 G CA 0.146 45.244 45.100 -0.004 0.000 0.968 218 G HN 0.738 nan 8.290 nan 0.000 0.576 219 D N 1.353 121.761 120.400 0.014 0.000 2.892 219 D HA 0.536 5.143 4.640 -0.056 0.000 0.291 219 D C 0.491 176.819 176.300 0.046 0.000 1.341 219 D CA 0.842 54.859 54.000 0.029 0.000 0.844 219 D CB 0.177 40.998 40.800 0.034 0.000 1.093 219 D HN 1.636 nan 8.370 nan 0.000 0.480 220 G N 0.113 108.937 108.800 0.040 0.000 2.667 220 G HA2 0.334 4.260 3.960 -0.056 0.000 0.294 220 G HA3 0.334 4.260 3.960 -0.056 0.000 0.294 220 G C -1.007 173.919 174.900 0.042 0.000 1.467 220 G CA -1.016 44.118 45.100 0.057 0.000 0.852 220 G HN 0.006 nan 8.290 nan 0.000 0.521 221 K N 0.600 121.033 120.400 0.056 0.000 2.270 221 K HA 0.617 4.904 4.320 -0.056 0.000 0.276 221 K C -0.112 176.508 176.600 0.033 0.000 1.023 221 K CA -0.453 55.859 56.287 0.041 0.000 0.955 221 K CB 2.001 34.535 32.500 0.058 0.000 0.975 221 K HN 0.259 nan 8.250 nan 0.000 0.471 222 V N 2.120 122.035 119.914 0.003 0.000 3.158 222 V HA 0.366 4.453 4.120 -0.056 0.000 0.315 222 V C 0.343 176.403 176.094 -0.057 0.000 1.148 222 V CA -1.246 61.038 62.300 -0.025 0.000 1.042 222 V CB 1.785 33.588 31.823 -0.033 0.000 1.101 222 V HN 0.576 nan 8.190 nan 0.000 0.448 223 L N 1.861 123.009 121.223 -0.125 0.000 2.426 223 L HA 0.338 4.645 4.340 -0.056 0.000 0.271 223 L C 0.938 177.750 176.870 -0.098 0.000 1.169 223 L CA -0.017 54.725 54.840 -0.163 0.000 0.836 223 L CB 0.142 42.004 42.059 -0.328 0.000 1.112 223 L HN 0.587 nan 8.230 nan 0.000 0.465 224 R N 1.116 121.579 120.500 -0.062 0.000 2.893 224 R HA 0.103 4.410 4.340 -0.056 0.000 0.279 224 R C 0.540 176.805 176.300 -0.058 0.000 1.076 224 R CA -0.239 55.836 56.100 -0.041 0.000 1.203 224 R CB 0.277 30.570 30.300 -0.011 0.000 1.137 224 R HN 0.804 nan 8.270 nan 0.000 0.541 225 S N -0.588 115.087 115.700 -0.042 0.000 2.589 225 S HA -0.074 4.362 4.470 -0.056 0.000 0.265 225 S C 1.172 175.738 174.600 -0.056 0.000 1.342 225 S CA -0.149 58.023 58.200 -0.047 0.000 1.005 225 S CB 1.173 64.352 63.200 -0.035 0.000 0.909 225 S HN 0.799 nan 8.310 nan 0.000 0.555 226 E N 0.376 120.543 120.200 -0.054 0.000 2.106 226 E HA -0.210 4.107 4.350 -0.056 0.000 0.192 226 E C 1.688 178.233 176.600 -0.093 0.000 0.984 226 E CA 1.381 57.751 56.400 -0.050 0.000 0.806 226 E CB -0.264 29.425 29.700 -0.018 0.000 0.750 226 E HN 0.759 nan 8.360 nan 0.000 0.458 227 E N 0.804 120.923 120.200 -0.135 0.000 2.106 227 E HA -0.146 4.170 4.350 -0.056 0.000 0.192 227 E C 1.756 178.101 176.600 -0.426 0.000 0.984 227 E CA 1.192 57.415 56.400 -0.294 0.000 0.806 227 E CB 0.004 29.540 29.700 -0.275 0.000 0.750 227 E HN 0.372 nan 8.360 nan 0.000 0.458 228 E N -0.298 119.800 120.200 -0.170 0.000 2.058 228 E HA -0.182 4.134 4.350 -0.056 0.000 0.194 228 E C 2.049 178.665 176.600 0.028 0.000 0.997 228 E CA 1.279 57.666 56.400 -0.021 0.000 0.801 228 E CB -0.130 29.578 29.700 0.014 0.000 0.746 228 E HN 0.315 nan 8.360 nan 0.000 0.450 229 I N 0.268 120.849 120.570 0.018 0.000 2.315 229 I HA -0.237 3.900 4.170 -0.056 0.000 0.248 229 I C 2.643 178.808 176.117 0.080 0.000 1.117 229 I CA 0.781 62.145 61.300 0.106 0.000 1.404 229 I CB -0.149 37.852 38.000 0.001 0.000 1.071 229 I HN 0.016 nan 8.210 nan 0.000 0.419 230 R N 0.144 120.633 120.500 -0.018 0.000 2.081 230 R HA -0.183 4.124 4.340 -0.056 0.000 0.235 230 R C 2.298 178.637 176.300 0.066 0.000 1.131 230 R CA 1.679 57.771 56.100 -0.013 0.000 0.960 230 R CB -0.275 29.972 30.300 -0.088 0.000 0.856 230 R HN 0.482 nan 8.270 nan 0.000 0.436 231 H N -0.467 118.629 119.070 0.043 0.000 2.321 231 H HA -0.065 4.457 4.556 -0.056 0.000 0.300 231 H C 1.923 177.273 175.328 0.036 0.000 1.087 231 H CA 1.114 57.180 56.048 0.030 0.000 1.319 231 H CB 0.060 29.831 29.762 0.016 0.000 1.379 231 H HN 0.248 nan 8.280 nan 0.000 0.501 232 N N 0.990 119.799 118.700 0.182 0.000 2.036 232 N HA -0.130 4.577 4.740 -0.056 0.000 0.195 232 N C 0.938 176.533 175.510 0.142 0.000 1.037 232 N CA 0.836 53.958 53.050 0.118 0.000 0.855 232 N CB -0.410 38.151 38.487 0.123 0.000 1.033 232 N HN 0.225 nan 8.380 nan 0.000 0.423 236 V N -0.044 119.905 119.914 0.060 0.000 3.427 236 V HA 0.697 4.784 4.120 -0.056 0.000 0.305 236 V C 0.055 176.284 176.094 0.225 0.000 1.412 236 V CA -0.420 61.939 62.300 0.098 0.000 1.086 236 V CB 0.450 32.311 31.823 0.064 0.000 0.964 236 V HN 0.330 nan 8.190 nan 0.000 0.439 237 V N 1.689 121.712 119.914 0.181 0.000 2.384 237 V HA 0.835 4.921 4.120 -0.056 0.000 0.287 237 V C -0.216 175.970 176.094 0.153 0.000 1.020 237 V CA -0.031 62.400 62.300 0.219 0.000 0.850 237 V CB 0.743 32.645 31.823 0.131 0.000 0.987 237 V HN 0.712 nan 8.190 nan 0.000 0.436 245 D N 0.685 121.061 120.400 -0.039 0.000 2.454 245 D HA 0.561 5.168 4.640 -0.056 0.000 0.247 245 D C -0.428 175.817 176.300 -0.092 0.000 1.129 245 D CA -0.200 53.768 54.000 -0.052 0.000 0.877 245 D CB 1.100 41.894 40.800 -0.010 0.000 1.082 245 D HN 0.083 nan 8.370 nan 0.000 0.537 246 L N 2.616 123.713 121.223 -0.210 0.000 2.728 246 L HA 0.169 4.476 4.340 -0.056 0.000 0.235 246 L C 2.016 178.837 176.870 -0.081 0.000 1.197 246 L CA 0.117 54.707 54.840 -0.417 0.000 0.992 246 L CB 0.009 41.672 42.059 -0.658 0.000 1.263 246 L HN 0.213 nan 8.230 nan 0.000 0.484 247 S N -1.222 114.500 115.700 0.037 0.000 2.447 247 S HA -0.103 4.334 4.470 -0.056 0.000 0.233 247 S C 2.019 176.813 174.600 0.324 0.000 1.006 247 S CA 1.173 59.443 58.200 0.115 0.000 0.957 247 S CB 0.018 63.236 63.200 0.031 0.000 0.773 247 S HN 0.447 nan 8.310 nan 0.000 0.507 248 S N 0.192 116.146 115.700 0.424 0.000 2.556 248 S HA 0.349 4.785 4.470 -0.056 0.000 0.216 248 S C 0.327 175.346 174.600 0.698 0.000 0.970 248 S CA -0.333 58.231 58.200 0.607 0.000 0.912 248 S CB 0.017 63.502 63.200 0.474 0.000 0.790 248 S HN 0.398 nan 8.310 nan 0.000 0.504 249 F N 1.297 121.462 119.950 0.358 0.000 2.490 249 F HA 0.194 4.690 4.527 -0.052 0.000 0.336 249 F C 0.313 176.402 175.800 0.481 0.000 1.178 249 F CA -0.413 57.825 58.000 0.398 0.000 1.301 249 F CB 0.585 39.886 39.000 0.502 0.000 1.175 249 F HN -0.196 nan 8.300 nan 0.000 0.593 250 V N 3.396 123.688 119.914 0.630 0.000 2.350 250 V HA 0.231 4.317 4.120 -0.056 0.000 0.285 250 V C -0.632 175.828 176.094 0.611 0.000 1.014 250 V CA -0.639 61.987 62.300 0.544 0.000 0.831 250 V CB 0.908 32.948 31.823 0.363 0.000 1.000 250 V HN 0.376 nan 8.190 nan 0.000 0.433 251 F N 3.603 123.706 119.950 0.256 0.000 2.404 251 F HA 0.760 5.255 4.527 -0.053 0.000 0.339 251 F C 0.737 176.622 175.800 0.142 0.000 1.105 251 F CA -0.341 57.772 58.000 0.188 0.000 1.087 251 F CB 1.990 41.078 39.000 0.147 0.000 1.143 251 F HN 0.608 nan 8.300 nan 0.000 0.491 255 S N -0.795 114.936 115.700 0.052 0.000 3.067 255 S HA 0.459 4.895 4.470 -0.056 0.000 0.253 255 S C 1.386 175.957 174.600 -0.049 0.000 0.942 255 S CA 1.222 59.434 58.200 0.021 0.000 1.197 255 S CB 0.556 63.849 63.200 0.154 0.000 1.143 255 S HN 2.101 nan 8.310 nan 0.000 0.638 256 G N 0.599 109.337 108.800 -0.104 0.000 2.136 256 G HA2 -0.270 3.656 3.960 -0.056 0.000 0.242 256 G HA3 -0.270 3.656 3.960 -0.056 0.000 0.242 256 G C 0.542 175.320 174.900 -0.203 0.000 0.989 256 G CA 0.341 45.328 45.100 -0.187 0.000 0.682 256 G HN 0.786 nan 8.290 nan 0.000 0.522 257 V N 0.612 120.428 119.914 -0.163 0.000 2.490 257 V HA 0.010 4.096 4.120 -0.056 0.000 0.238 257 V C 2.950 178.945 176.094 -0.164 0.000 1.056 257 V CA 2.754 64.931 62.300 -0.205 0.000 1.075 257 V CB -0.576 31.080 31.823 -0.279 0.000 0.746 257 V HN 0.760 nan 8.190 nan 0.000 0.479 258 T N -0.573 113.875 114.554 -0.176 0.000 2.962 258 T HA -0.061 4.256 4.350 -0.056 0.000 0.270 258 T C 1.811 176.454 174.700 -0.094 0.000 1.088 258 T CA 1.396 63.329 62.100 -0.277 0.000 1.127 258 T CB -0.329 68.252 68.868 -0.478 0.000 0.883 258 T HN 0.401 nan 8.240 nan 0.000 0.493 259 A N 0.578 123.385 122.820 -0.022 0.000 1.972 259 A HA 0.007 4.293 4.320 -0.056 0.000 0.219 259 A C 2.686 180.346 177.584 0.127 0.000 1.169 259 A CA 1.256 53.342 52.037 0.081 0.000 0.635 259 A CB -1.424 17.610 19.000 0.058 0.000 0.810 259 A HN 0.715 nan 8.150 nan 0.000 0.446 260 C N -0.919 118.403 119.300 0.036 0.000 2.422 260 C HA -0.081 4.345 4.460 -0.056 0.000 0.279 260 C C 2.409 177.507 174.990 0.181 0.000 1.305 260 C CA 0.927 60.018 59.018 0.121 0.000 1.757 260 C CB -1.316 26.484 27.740 0.100 0.000 1.962 260 C HN 0.702 nan 8.230 nan 0.000 0.499 261 I N 1.222 121.865 120.570 0.121 0.000 2.353 261 I HA -0.139 3.997 4.170 -0.056 0.000 0.248 261 I C 2.095 178.313 176.117 0.168 0.000 1.119 261 I CA 1.412 62.803 61.300 0.151 0.000 1.417 261 I CB -0.328 37.773 38.000 0.168 0.000 1.078 261 I HN 0.331 nan 8.210 nan 0.000 0.421 262 N N 1.244 120.090 118.700 0.243 0.000 2.104 262 N HA -0.171 4.535 4.740 -0.056 0.000 0.190 262 N C 1.802 177.537 175.510 0.374 0.000 1.024 262 N CA 1.617 54.882 53.050 0.358 0.000 0.853 262 N CB -0.343 38.428 38.487 0.475 0.000 1.008 262 N HN 0.406 nan 8.380 nan 0.000 0.424 263 I N 0.634 121.380 120.570 0.293 0.000 2.226 263 I HA -0.218 3.918 4.170 -0.056 0.000 0.245 263 I C 2.239 178.428 176.117 0.120 0.000 1.100 263 I CA 0.942 62.262 61.300 0.033 0.000 1.374 263 I CB -0.317 37.739 38.000 0.094 0.000 1.057 263 I HN 0.064 nan 8.210 nan 0.000 0.413 264 A N 1.060 123.936 122.820 0.094 0.000 1.877 264 A HA -0.152 4.134 4.320 -0.056 0.000 0.216 264 A C 2.302 179.887 177.584 0.001 0.000 1.186 264 A CA 1.454 53.340 52.037 -0.252 0.000 0.620 264 A CB -0.804 17.889 19.000 -0.512 0.000 0.822 264 A HN 0.362 nan 8.150 nan 0.000 0.443 265 L N -0.715 120.554 121.223 0.078 0.000 2.027 265 L HA -0.135 4.171 4.340 -0.056 0.000 0.206 265 L C 2.548 179.468 176.870 0.083 0.000 1.074 265 L CA 0.927 55.795 54.840 0.047 0.000 0.745 265 L CB -0.582 41.368 42.059 -0.181 0.000 0.898 265 L HN 0.233 nan 8.230 nan 0.000 0.433 266 V N -0.288 119.667 119.914 0.069 0.000 2.252 266 V HA -0.413 3.673 4.120 -0.056 0.000 0.249 266 V C 2.438 178.587 176.094 0.091 0.000 1.056 266 V CA 2.457 64.787 62.300 0.050 0.000 1.022 266 V CB -0.760 31.041 31.823 -0.036 0.000 0.641 266 V HN 0.549 nan 8.190 nan 0.000 0.445 267 H N -0.894 118.211 119.070 0.057 0.000 2.290 267 H HA -0.263 4.259 4.556 -0.056 0.000 0.298 267 H C 2.430 177.829 175.328 0.119 0.000 1.087 267 H CA 2.332 58.462 56.048 0.136 0.000 1.291 267 H CB -0.127 29.815 29.762 0.301 0.000 1.369 267 H HN 0.612 nan 8.280 nan 0.000 0.492 268 H N 0.177 119.400 119.070 0.256 0.000 2.319 268 H HA -0.115 4.408 4.556 -0.056 0.000 0.297 268 H C 1.970 177.359 175.328 0.103 0.000 1.097 268 H CA 2.103 58.257 56.048 0.176 0.000 1.285 268 H CB -0.287 29.559 29.762 0.140 0.000 1.368 268 H HN 0.353 nan 8.280 nan 0.000 0.495 269 L N -0.548 120.757 121.223 0.138 0.000 2.622 269 L HA 0.068 4.375 4.340 -0.056 0.000 0.233 269 L C 1.632 178.494 176.870 -0.014 0.000 1.156 269 L CA 0.609 55.471 54.840 0.036 0.000 0.866 269 L CB -0.346 41.743 42.059 0.050 0.000 0.980 269 L HN 0.718 nan 8.230 nan 0.000 0.448 270 G N 0.272 109.059 108.800 -0.022 0.000 2.148 270 G HA2 -0.294 3.633 3.960 -0.056 0.000 0.254 270 G HA3 -0.294 3.633 3.960 -0.056 0.000 0.254 270 G C 0.625 175.490 174.900 -0.057 0.000 0.981 270 G CA 0.177 45.244 45.100 -0.055 0.000 0.670 270 G HN 0.373 nan 8.290 nan 0.000 0.528 271 L N 0.186 121.382 121.223 -0.045 0.000 2.591 271 L HA 0.493 4.800 4.340 -0.056 0.000 0.228 271 L C 1.634 178.453 176.870 -0.085 0.000 1.133 271 L CA 0.762 55.569 54.840 -0.055 0.000 0.880 271 L CB -0.250 41.785 42.059 -0.040 0.000 1.033 271 L HN 1.043 nan 8.230 nan 0.000 0.450 272 G N -0.557 108.183 108.800 -0.100 0.000 2.362 272 G HA2 -0.176 3.750 3.960 -0.056 0.000 0.517 272 G HA3 -0.176 3.750 3.960 -0.056 0.000 0.517 272 G C -1.181 173.675 174.900 -0.074 0.000 1.256 272 G CA -0.758 44.279 45.100 -0.105 0.000 1.027 272 G HN 0.241 nan 8.290 nan 0.000 0.491 273 H N 1.115 120.093 119.070 -0.154 0.000 2.761 273 H HA 0.591 5.114 4.556 -0.055 0.000 0.263 273 H C -2.587 172.731 175.328 -0.017 0.000 1.292 273 H CA -1.153 54.855 56.048 -0.066 0.000 1.540 273 H CB 1.463 31.175 29.762 -0.084 0.000 1.569 273 H HN 0.439 nan 8.280 nan 0.000 0.510 274 P HA -0.053 nan 4.420 nan 0.000 0.268 274 P C -0.457 176.889 177.300 0.078 0.000 1.208 274 P CA 0.185 63.213 63.100 -0.120 0.000 0.777 274 P CB 0.491 31.742 31.700 -0.749 0.000 0.875 275 Y N 0.655 120.991 120.300 0.060 0.000 2.683 275 Y HA 0.076 4.594 4.550 -0.055 0.000 0.340 275 Y C 0.942 176.875 175.900 0.056 0.000 1.245 275 Y CA 0.235 58.241 58.100 -0.157 0.000 1.485 275 Y CB 0.034 38.274 38.460 -0.366 0.000 1.328 275 Y HN 0.231 nan 8.280 nan 0.000 0.603 276 L N 4.235 125.586 121.223 0.214 0.000 2.309 276 L HA 0.305 4.612 4.340 -0.056 0.000 0.282 276 L C -1.375 175.618 176.870 0.205 0.000 1.036 276 L CA -0.981 53.867 54.840 0.014 0.000 0.806 276 L CB 0.562 42.230 42.059 -0.652 0.000 1.220 276 L HN 0.511 nan 8.230 nan 0.000 0.429 277 Y N 5.327 125.678 120.300 0.086 0.000 2.593 277 Y HA 0.227 4.742 4.550 -0.057 0.000 0.331 277 Y C 0.810 176.725 175.900 0.026 0.000 0.986 277 Y CA -0.874 57.298 58.100 0.120 0.000 1.262 277 Y CB 0.660 39.224 38.460 0.172 0.000 1.098 277 Y HN 0.855 nan 8.280 nan 0.000 0.506 278 C N 3.713 122.950 119.300 -0.104 0.000 2.446 278 C HA -0.024 4.402 4.460 -0.056 0.000 0.277 278 C C 2.726 177.468 174.990 -0.414 0.000 1.275 278 C CA 2.019 60.850 59.018 -0.311 0.000 1.727 278 C CB -1.618 25.936 27.740 -0.310 0.000 2.010 278 C HN 1.091 nan 8.230 nan 0.000 0.486 279 G N -0.512 108.008 108.800 -0.467 0.000 2.476 279 G HA2 -0.010 3.916 3.960 -0.056 0.000 0.218 279 G HA3 -0.010 3.916 3.960 -0.056 0.000 0.218 279 G C 0.899 175.462 174.900 -0.561 0.000 1.164 279 G CA 1.433 46.294 45.100 -0.398 0.000 0.768 279 G HN 0.737 nan 8.290 nan 0.000 0.560 280 S N -2.779 112.150 115.700 -1.284 0.000 3.514 280 S HA -0.210 4.227 4.470 -0.056 0.000 0.634 280 S C 0.809 175.417 174.600 0.013 0.000 2.489 280 S CA 0.570 58.426 58.200 -0.573 0.000 2.771 280 S CB -1.576 61.478 63.200 -0.242 0.000 0.328 280 S HN 0.578 nan 8.310 nan 0.000 1.714 281 W N 1.838 123.126 121.300 -0.020 0.000 2.388 281 W HA -0.170 4.454 4.660 -0.060 0.000 0.294 281 W C 2.440 179.011 176.519 0.086 0.000 1.212 281 W CA 1.962 59.361 57.345 0.089 0.000 1.271 281 W CB -0.755 28.749 29.460 0.073 0.000 1.126 281 W HN 0.887 nan 8.180 nan 0.000 0.535 282 S N 0.103 115.818 115.700 0.024 0.000 2.359 282 S HA -0.333 4.104 4.470 -0.056 0.000 0.224 282 S C 1.683 176.180 174.600 -0.172 0.000 1.035 282 S CA 1.709 59.843 58.200 -0.110 0.000 1.018 282 S CB -0.918 62.248 63.200 -0.057 0.000 0.876 282 S HN 0.520 nan 8.310 nan 0.000 0.448 283 E N 0.054 120.188 120.200 -0.110 0.000 2.028 283 E HA -0.177 4.139 4.350 -0.056 0.000 0.191 283 E C 2.049 178.565 176.600 -0.139 0.000 0.988 283 E CA 1.044 57.382 56.400 -0.103 0.000 0.799 283 E CB -0.400 29.287 29.700 -0.023 0.000 0.755 283 E HN 0.668 nan 8.360 nan 0.000 0.447 284 Y N 1.553 121.780 120.300 -0.121 0.000 2.097 284 Y HA -0.275 4.239 4.550 -0.061 0.000 0.282 284 Y C 2.672 178.341 175.900 -0.386 0.000 1.152 284 Y CA 2.483 60.526 58.100 -0.095 0.000 1.136 284 Y CB -0.389 38.234 38.460 0.273 0.000 0.975 284 Y HN 0.199 nan 8.280 nan 0.000 0.498 285 S N -0.846 114.539 115.700 -0.525 0.000 2.447 285 S HA -0.069 4.367 4.470 -0.056 0.000 0.233 285 S C 2.128 176.448 174.600 -0.467 0.000 1.006 285 S CA 0.820 58.557 58.200 -0.772 0.000 0.957 285 S CB -1.028 61.285 63.200 -1.479 0.000 0.773 285 S HN 0.551 nan 8.310 nan 0.000 0.507 286 G N 1.863 110.419 108.800 -0.407 0.000 2.395 286 G HA2 0.099 4.026 3.960 -0.056 0.000 0.214 286 G HA3 0.099 4.026 3.960 -0.056 0.000 0.214 286 G C 1.402 176.083 174.900 -0.366 0.000 1.177 286 G CA 0.505 45.415 45.100 -0.318 0.000 0.794 286 G HN 0.479 nan 8.290 nan 0.000 0.532 287 L N -0.522 120.373 121.223 -0.547 0.000 2.083 287 L HA 0.053 4.360 4.340 -0.056 0.000 0.209 287 L C 1.231 177.657 176.870 -0.741 0.000 1.083 287 L CA 0.704 55.086 54.840 -0.764 0.000 0.752 287 L CB -0.164 41.127 42.059 -1.279 0.000 0.899 287 L HN 0.147 nan 8.230 nan 0.000 0.433 288 F N -1.098 118.662 119.950 -0.317 0.000 2.923 288 F HA 0.245 4.740 4.527 -0.053 0.000 0.314 288 F C 1.757 177.426 175.800 -0.219 0.000 1.196 288 F CA -0.586 57.237 58.000 -0.294 0.000 1.320 288 F CB -0.643 38.099 39.000 -0.431 0.000 0.953 288 F HN -0.078 nan 8.300 nan 0.000 0.505 289 R N 1.580 122.015 120.500 -0.109 0.000 2.083 289 R HA -0.109 4.197 4.340 -0.056 0.000 0.237 289 R C -0.910 175.344 176.300 -0.077 0.000 1.137 289 R CA 1.804 57.835 56.100 -0.115 0.000 0.951 289 R CB -1.291 28.919 30.300 -0.151 0.000 0.851 289 R HN 0.178 nan 8.270 nan 0.000 0.434 290 P HA -0.076 nan 4.420 nan 0.000 0.213 290 P C -1.545 175.728 177.300 -0.044 0.000 1.170 290 P CA 1.757 64.818 63.100 -0.065 0.000 0.898 290 P CB -1.025 30.643 31.700 -0.053 0.000 0.787 291 P HA -0.076 nan 4.420 nan 0.000 0.219 291 P C 1.045 178.346 177.300 0.002 0.000 1.150 291 P CA 0.967 64.056 63.100 -0.018 0.000 0.814 291 P CB -0.167 31.516 31.700 -0.029 0.000 0.787 295 S N 1.632 117.324 115.700 -0.014 0.000 2.382 295 S HA -0.048 4.388 4.470 -0.056 0.000 0.228 295 S C 1.981 176.569 174.600 -0.020 0.000 1.027 295 S CA 1.092 59.278 58.200 -0.024 0.000 0.991 295 S CB -0.301 62.890 63.200 -0.014 0.000 0.823 295 S HN 0.182 nan 8.310 nan 0.000 0.469 296 I N 1.471 122.064 120.570 0.038 0.000 2.202 296 I HA -0.126 4.010 4.170 -0.056 0.000 0.242 296 I C 2.362 178.542 176.117 0.104 0.000 1.091 296 I CA 1.240 62.621 61.300 0.136 0.000 1.368 296 I CB -0.407 37.672 38.000 0.131 0.000 1.058 296 I HN 0.233 nan 8.210 nan 0.000 0.410 297 I N 0.633 121.228 120.570 0.041 0.000 2.179 297 I HA -0.332 3.804 4.170 -0.056 0.000 0.242 297 I C 2.159 178.284 176.117 0.012 0.000 1.088 297 I CA 1.745 63.066 61.300 0.035 0.000 1.357 297 I CB -0.407 37.608 38.000 0.024 0.000 1.051 297 I HN 0.231 nan 8.210 nan 0.000 0.409 298 D N 0.801 121.187 120.400 -0.023 0.000 2.092 298 D HA -0.219 4.387 4.640 -0.056 0.000 0.193 298 D C 1.740 177.966 176.300 -0.124 0.000 0.994 298 D CA 1.545 55.513 54.000 -0.054 0.000 0.828 298 D CB 0.058 40.824 40.800 -0.057 0.000 0.963 298 D HN 0.220 nan 8.370 nan 0.000 0.450 299 D N -1.248 119.007 120.400 -0.241 0.000 2.117 299 D HA -0.130 4.476 4.640 -0.056 0.000 0.198 299 D C 1.070 177.009 176.300 -0.602 0.000 0.982 299 D CA 1.101 54.777 54.000 -0.540 0.000 0.828 299 D CB -0.120 40.098 40.800 -0.969 0.000 0.967 299 D HN 0.480 nan 8.370 nan 0.000 0.464 300 Y N -0.729 119.566 120.300 -0.008 0.000 2.500 300 Y HA 0.420 4.969 4.550 -0.002 0.000 0.246 300 Y C 1.334 177.242 175.900 0.012 0.000 1.146 300 Y CA -0.075 58.023 58.100 -0.005 0.000 1.230 300 Y CB 1.056 39.493 38.460 -0.038 0.000 1.214 300 Y HN -0.015 nan 8.280 nan 0.000 0.526 308 T N -1.320 113.238 114.554 0.007 0.000 2.888 308 T HA 0.799 5.115 4.350 -0.056 0.000 0.288 308 T C -2.455 172.251 174.700 0.010 0.000 1.063 308 T CA -1.508 60.599 62.100 0.010 0.000 1.010 308 T CB 1.995 70.874 68.868 0.017 0.000 1.214 308 T HN -0.184 nan 8.240 nan 0.000 0.533 309 P HA 0.271 nan 4.420 nan 0.000 0.271 309 P C -0.451 176.861 177.300 0.020 0.000 1.233 309 P CA -0.356 62.753 63.100 0.015 0.000 0.789 309 P CB 0.312 32.021 31.700 0.014 0.000 0.951 310 S N 0.700 116.414 115.700 0.024 0.000 2.562 310 S HA 0.325 4.762 4.470 -0.056 0.000 0.275 310 S C 0.210 174.827 174.600 0.027 0.000 1.281 310 S CA -0.320 57.898 58.200 0.031 0.000 1.045 310 S CB 0.189 63.413 63.200 0.040 0.000 0.962 310 S HN 0.281 nan 8.310 nan 0.000 0.503 311 L N 3.209 124.435 121.223 0.005 0.000 3.059 311 L HA 0.335 4.641 4.340 -0.056 0.000 0.298 311 L C 1.614 178.347 176.870 -0.227 0.000 1.304 311 L CA 0.027 54.841 54.840 -0.042 0.000 0.855 311 L CB -0.181 41.888 42.059 0.016 0.000 1.266 311 L HN 0.896 nan 8.230 nan 0.000 0.572 312 G N -0.641 108.011 108.800 -0.246 0.000 2.499 312 G HA2 -0.236 3.690 3.960 -0.056 0.000 0.221 312 G HA3 -0.236 3.690 3.960 -0.056 0.000 0.221 312 G C 0.990 175.629 174.900 -0.436 0.000 1.109 312 G CA 0.613 45.402 45.100 -0.518 0.000 0.749 312 G HN 0.367 nan 8.290 nan 0.000 0.568 313 D N 0.159 120.434 120.400 -0.208 0.000 2.355 313 D HA 0.041 4.647 4.640 -0.056 0.000 0.218 313 D C 0.672 176.953 176.300 -0.032 0.000 1.004 313 D CA 0.001 53.941 54.000 -0.099 0.000 0.880 313 D CB 0.076 40.839 40.800 -0.062 0.000 0.911 313 D HN 0.121 nan 8.370 nan 0.000 0.528 314 N N 1.035 119.721 118.700 -0.023 0.000 2.445 314 N HA 0.217 4.923 4.740 -0.056 0.000 0.264 314 N C -2.445 173.183 175.510 0.198 0.000 1.227 314 N CA -1.330 51.766 53.050 0.076 0.000 0.963 314 N CB 0.121 38.660 38.487 0.087 0.000 1.188 314 N HN -0.140 nan 8.380 nan 0.000 0.491 315 P HA 0.023 nan 4.420 nan 0.000 0.265 315 P C -0.181 177.191 177.300 0.121 0.000 1.193 315 P CA 0.215 63.386 63.100 0.119 0.000 0.765 315 P CB 0.511 32.246 31.700 0.059 0.000 0.823 316 K N 1.896 122.305 120.400 0.015 0.000 2.469 316 K HA 0.209 4.495 4.320 -0.056 0.000 0.274 316 K C 0.465 177.002 176.600 -0.105 0.000 0.983 316 K CA -0.092 56.075 56.287 -0.200 0.000 0.974 316 K CB 0.275 32.664 32.500 -0.185 0.000 0.913 316 K HN 0.519 nan 8.250 nan 0.000 0.493 317 A N 2.877 125.621 122.820 -0.126 0.000 2.565 317 A HA -0.052 4.234 4.320 -0.056 0.000 0.237 317 A C 0.208 177.761 177.584 -0.052 0.000 1.053 317 A CA 0.168 52.170 52.037 -0.059 0.000 0.755 317 A CB -0.092 18.880 19.000 -0.047 0.000 0.980 317 A HN 0.718 nan 8.150 nan 0.000 0.506 318 N N 2.128 120.811 118.700 -0.029 0.000 2.519 318 N HA 0.310 5.017 4.740 -0.056 0.000 0.286 318 N C -0.142 175.360 175.510 -0.014 0.000 1.079 318 N CA -0.643 52.393 53.050 -0.024 0.000 0.878 318 N CB 1.123 39.598 38.487 -0.019 0.000 1.375 318 N HN 0.280 nan 8.380 nan 0.000 0.514 319 L N 2.107 123.322 121.223 -0.014 0.000 2.465 319 L HA 0.073 4.380 4.340 -0.056 0.000 0.224 319 L C 1.273 178.139 176.870 -0.007 0.000 1.145 319 L CA 0.998 55.833 54.840 -0.008 0.000 0.834 319 L CB -0.212 41.843 42.059 -0.007 0.000 0.944 319 L HN 0.539 nan 8.230 nan 0.000 0.451 320 D N -1.133 119.262 120.400 -0.008 0.000 2.277 320 D HA -0.015 4.591 4.640 -0.056 0.000 0.208 320 D C 1.186 177.483 176.300 -0.004 0.000 0.962 320 D CA 0.954 54.951 54.000 -0.006 0.000 0.865 320 D CB 0.133 40.929 40.800 -0.007 0.000 0.939 320 D HN 0.409 nan 8.370 nan 0.000 0.510 324 L N 3.253 124.481 121.223 0.008 0.000 2.436 324 L HA 0.539 4.845 4.340 -0.056 0.000 0.265 324 L C 0.882 177.758 176.870 0.010 0.000 1.168 324 L CA -0.833 54.014 54.840 0.011 0.000 0.815 324 L CB 0.655 42.723 42.059 0.015 0.000 1.109 324 L HN 0.552 nan 8.230 nan 0.000 0.462 325 K N 1.827 122.233 120.400 0.011 0.000 2.253 325 K HA 0.430 4.716 4.320 -0.056 0.000 0.277 325 K C -1.202 175.404 176.600 0.010 0.000 1.053 325 K CA -0.421 55.871 56.287 0.009 0.000 0.892 325 K CB 1.590 34.095 32.500 0.008 0.000 1.102 325 K HN 0.265 nan 8.250 nan 0.000 0.469 326 V N 3.761 123.680 119.914 0.008 0.000 2.384 326 V HA 0.060 4.146 4.120 -0.056 0.000 0.287 326 V C -0.043 176.053 176.094 0.004 0.000 1.020 326 V CA -0.637 61.669 62.300 0.010 0.000 0.850 326 V CB 1.401 33.231 31.823 0.013 0.000 0.987 326 V HN 0.852 nan 8.190 nan 0.000 0.436 327 D N 4.214 124.615 120.400 0.002 0.000 2.792 327 D HA -0.204 4.402 4.640 -0.056 0.000 0.231 327 D C 1.256 177.554 176.300 -0.003 0.000 1.160 327 D CA 1.750 55.747 54.000 -0.004 0.000 0.697 327 D CB -1.014 39.783 40.800 -0.004 0.000 1.070 327 D HN 1.453 nan 8.370 nan 0.000 0.426 328 G N -1.760 107.040 108.800 -0.001 0.000 2.132 328 G HA2 0.062 3.989 3.960 -0.056 0.000 0.234 328 G HA3 0.062 3.989 3.960 -0.056 0.000 0.234 328 G C 0.205 175.106 174.900 0.001 0.000 0.989 328 G CA 0.427 45.527 45.100 -0.000 0.000 0.676 328 G HN 1.315 nan 8.290 nan 0.000 0.522 329 A N -0.452 122.369 122.820 0.001 0.000 2.486 329 A HA 0.906 5.192 4.320 -0.056 0.000 0.300 329 A C -2.255 175.330 177.584 0.002 0.000 1.048 329 A CA -1.115 50.922 52.037 0.001 0.000 0.696 329 A CB 1.798 20.798 19.000 0.000 0.000 1.278 329 A HN 0.067 nan 8.150 nan 0.000 0.405 333 R N 2.806 123.304 120.500 -0.005 0.000 3.463 333 R HA 0.260 4.566 4.340 -0.056 0.000 0.303 333 R C -2.430 173.864 176.300 -0.009 0.000 1.370 333 R CA -1.188 54.907 56.100 -0.008 0.000 1.524 333 R CB 0.020 30.314 30.300 -0.009 0.000 1.389 333 R HN -0.026 nan 8.270 nan 0.000 0.640 334 P HA 0.030 nan 4.420 nan 0.000 0.276 334 P C -0.567 176.723 177.300 -0.016 0.000 1.253 334 P CA -0.334 62.762 63.100 -0.007 0.000 0.766 334 P CB 0.760 32.462 31.700 0.003 0.000 0.845 335 D N 2.127 122.509 120.400 -0.030 0.000 2.349 335 D HA 0.109 4.715 4.640 -0.056 0.000 0.239 335 D C 1.381 177.654 176.300 -0.044 0.000 1.315 335 D CA -0.293 53.681 54.000 -0.044 0.000 0.937 335 D CB 0.174 40.934 40.800 -0.068 0.000 1.133 335 D HN 0.261 nan 8.370 nan 0.000 0.489 336 A N -0.196 122.594 122.820 -0.051 0.000 1.933 336 A HA -0.228 4.058 4.320 -0.056 0.000 0.218 336 A C 2.026 179.586 177.584 -0.040 0.000 1.175 336 A CA 1.700 53.715 52.037 -0.037 0.000 0.628 336 A CB -0.944 18.036 19.000 -0.034 0.000 0.814 336 A HN 0.727 nan 8.150 nan 0.000 0.444 337 E N -0.505 119.621 120.200 -0.122 0.000 2.038 337 E HA -0.146 4.170 4.350 -0.056 0.000 0.195 337 E C 2.028 178.628 176.600 0.000 0.000 1.000 337 E CA 1.450 57.724 56.400 -0.211 0.000 0.803 337 E CB -0.267 29.006 29.700 -0.711 0.000 0.750 337 E HN 0.390 nan 8.360 nan 0.000 0.448 338 V N 1.344 121.253 119.914 -0.009 0.000 2.295 338 V HA -0.300 3.787 4.120 -0.056 0.000 0.246 338 V C 2.277 178.432 176.094 0.102 0.000 1.049 338 V CA 1.874 64.240 62.300 0.109 0.000 1.024 338 V CB -0.532 31.322 31.823 0.050 0.000 0.648 338 V HN 0.286 nan 8.190 nan 0.000 0.447 339 Q N -0.260 119.571 119.800 0.051 0.000 2.061 339 Q HA -0.205 4.102 4.340 -0.056 0.000 0.204 339 Q C 2.505 178.542 176.000 0.061 0.000 0.984 339 Q CA 2.049 57.876 55.803 0.040 0.000 0.846 339 Q CB -0.343 28.405 28.738 0.015 0.000 0.902 339 Q HN 0.595 nan 8.270 nan 0.000 0.421 340 S N 0.824 116.579 115.700 0.092 0.000 2.359 340 S HA -0.214 4.222 4.470 -0.056 0.000 0.224 340 S C 2.103 176.829 174.600 0.211 0.000 1.035 340 S CA 1.140 59.420 58.200 0.134 0.000 1.018 340 S CB -0.404 62.901 63.200 0.175 0.000 0.876 340 S HN 0.532 nan 8.310 nan 0.000 0.448 341 A N 1.581 124.565 122.820 0.274 0.000 1.908 341 A HA 0.039 4.326 4.320 -0.056 0.000 0.218 341 A C 2.349 180.055 177.584 0.204 0.000 1.181 341 A CA 1.816 54.018 52.037 0.275 0.000 0.627 341 A CB -1.121 18.026 19.000 0.246 0.000 0.818 341 A HN 0.543 nan 8.150 nan 0.000 0.445 342 A N -0.214 122.677 122.820 0.119 0.000 2.070 342 A HA -0.071 4.215 4.320 -0.056 0.000 0.220 342 A C 2.274 179.853 177.584 -0.009 0.000 1.159 342 A CA 2.234 54.302 52.037 0.052 0.000 0.656 342 A CB -1.391 17.628 19.000 0.032 0.000 0.800 342 A HN 0.842 nan 8.150 nan 0.000 0.453 343 T N -3.323 111.199 114.554 -0.053 0.000 3.025 343 T HA -0.146 4.170 4.350 -0.056 0.000 0.270 343 T C 1.312 175.835 174.700 -0.295 0.000 1.126 343 T CA 1.487 63.474 62.100 -0.190 0.000 1.105 343 T CB -0.635 68.083 68.868 -0.251 0.000 0.884 343 T HN 0.686 nan 8.240 nan 0.000 0.522 344 H N 0.051 119.101 119.070 -0.033 0.000 2.551 344 H HA 0.450 4.973 4.556 -0.055 0.000 0.271 344 H C 0.582 175.892 175.328 -0.031 0.000 0.984 344 H CA -0.123 55.912 56.048 -0.022 0.000 1.164 344 H CB 0.438 30.191 29.762 -0.014 0.000 1.437 344 H HN 0.379 nan 8.280 nan 0.000 0.550 345 L N 0.540 121.765 121.223 0.002 0.000 2.332 345 L HA 0.366 4.672 4.340 -0.056 0.000 0.269 345 L C 0.300 177.068 176.870 -0.169 0.000 1.016 345 L CA -0.763 54.088 54.840 0.017 0.000 0.809 345 L CB 1.767 43.855 42.059 0.049 0.000 1.280 345 L HN 0.155 nan 8.230 nan 0.000 0.447 346 H N -0.165 118.942 119.070 0.061 0.000 2.731 346 H HA 0.411 4.932 4.556 -0.057 0.000 0.368 346 H C -0.471 174.880 175.328 0.038 0.000 1.168 346 H CA -0.966 55.113 56.048 0.053 0.000 1.181 346 H CB 2.025 31.828 29.762 0.070 0.000 1.743 346 H HN 0.721 nan 8.280 nan 0.000 0.547 347 A N 0.636 123.546 122.820 0.149 0.000 2.573 347 A HA 0.298 4.584 4.320 -0.056 0.000 0.250 347 A C 1.423 179.058 177.584 0.086 0.000 1.049 347 A CA 1.196 53.286 52.037 0.089 0.000 0.767 347 A CB -0.976 18.067 19.000 0.071 0.000 0.965 347 A HN 1.076 nan 8.150 nan 0.000 0.514 348 G N 1.887 110.724 108.800 0.061 0.000 2.213 348 G HA2 -0.196 3.731 3.960 -0.056 0.000 0.236 348 G HA3 -0.196 3.731 3.960 -0.056 0.000 0.236 348 G C 0.073 175.002 174.900 0.050 0.000 0.991 348 G CA 0.397 45.527 45.100 0.049 0.000 0.629 348 G HN 0.851 nan 8.290 nan 0.000 0.517 349 E N 0.524 120.765 120.200 0.068 0.000 2.319 349 E HA 0.643 4.959 4.350 -0.056 0.000 0.268 349 E C 0.244 176.868 176.600 0.041 0.000 1.050 349 E CA 0.149 56.585 56.400 0.061 0.000 0.878 349 E CB 1.520 31.276 29.700 0.093 0.000 1.066 349 E HN 0.784 nan 8.360 nan 0.000 0.406 350 A N 1.073 123.910 122.820 0.028 0.000 2.435 350 A HA 0.813 5.100 4.320 -0.056 0.000 0.304 350 A C -1.377 176.211 177.584 0.006 0.000 1.064 350 A CA -0.391 51.655 52.037 0.015 0.000 0.727 350 A CB 1.844 20.849 19.000 0.010 0.000 1.284 350 A HN 0.580 nan 8.150 nan 0.000 0.415 351 A N 0.632 123.448 122.820 -0.006 0.000 2.574 351 A HA 0.759 5.046 4.320 -0.056 0.000 0.297 351 A C -0.473 177.080 177.584 -0.051 0.000 1.062 351 A CA -0.391 51.632 52.037 -0.022 0.000 0.686 351 A CB 1.077 20.062 19.000 -0.025 0.000 1.285 351 A HN 0.886 nan 8.150 nan 0.000 0.403 352 T N 1.714 116.226 114.554 -0.070 0.000 2.771 352 T HA 0.512 4.828 4.350 -0.056 0.000 0.291 352 T C -0.253 174.296 174.700 -0.251 0.000 0.954 352 T CA -0.135 61.864 62.100 -0.168 0.000 1.045 352 T CB 0.727 69.494 68.868 -0.168 0.000 0.917 352 T HN 0.572 nan 8.240 nan 0.000 0.484 353 V N 4.613 124.319 119.914 -0.346 0.000 2.398 353 V HA 0.358 4.444 4.120 -0.056 0.000 0.286 353 V C -0.983 174.746 176.094 -0.608 0.000 1.026 353 V CA -0.974 61.062 62.300 -0.441 0.000 0.868 353 V CB 0.675 32.195 31.823 -0.505 0.000 0.982 353 V HN 0.793 nan 8.190 nan 0.000 0.443 354 Y N 4.492 124.595 120.300 -0.328 0.000 2.434 354 Y HA 0.557 5.073 4.550 -0.056 0.000 0.341 354 Y C -0.015 175.727 175.900 -0.262 0.000 0.965 354 Y CA -0.515 57.471 58.100 -0.189 0.000 1.205 354 Y CB 0.695 39.095 38.460 -0.101 0.000 1.121 354 Y HN 0.502 nan 8.280 nan 0.000 0.507 355 F N 1.867 121.875 119.950 0.096 0.000 2.375 355 F HA 0.242 4.734 4.527 -0.058 0.000 0.333 355 F C 1.629 177.471 175.800 0.071 0.000 1.104 355 F CA -0.727 57.314 58.000 0.068 0.000 1.149 355 F CB 1.266 40.286 39.000 0.033 0.000 1.190 355 F HN 0.418 nan 8.300 nan 0.000 0.533 356 K N 0.927 121.473 120.400 0.244 0.000 2.160 356 K HA -0.222 4.065 4.320 -0.056 0.000 0.206 356 K C 2.020 178.695 176.600 0.125 0.000 1.047 356 K CA 1.950 58.324 56.287 0.144 0.000 0.930 356 K CB -0.175 32.390 32.500 0.108 0.000 0.720 356 K HN 0.720 nan 8.250 nan 0.000 0.450 357 S N -1.338 114.447 115.700 0.141 0.000 2.419 357 S HA -0.048 4.388 4.470 -0.056 0.000 0.235 357 S C 1.643 176.297 174.600 0.089 0.000 1.019 357 S CA 1.137 59.390 58.200 0.088 0.000 0.982 357 S CB -0.419 62.812 63.200 0.051 0.000 0.789 357 S HN 0.649 nan 8.310 nan 0.000 0.490 358 G N 0.902 109.782 108.800 0.133 0.000 2.218 358 G HA2 -0.253 3.674 3.960 -0.056 0.000 0.216 358 G HA3 -0.253 3.674 3.960 -0.056 0.000 0.216 358 G C 0.154 175.134 174.900 0.133 0.000 0.994 358 G CA -0.053 45.118 45.100 0.120 0.000 0.637 358 G HN 0.768 nan 8.290 nan 0.000 0.505 359 R N 0.579 121.170 120.500 0.151 0.000 2.570 359 R HA 0.475 4.781 4.340 -0.056 0.000 0.277 359 R C -0.432 176.010 176.300 0.238 0.000 1.039 359 R CA 0.304 56.496 56.100 0.154 0.000 1.065 359 R CB 0.540 30.883 30.300 0.071 0.000 0.964 359 R HN 0.157 nan 8.270 nan 0.000 0.428 360 V N 6.188 126.164 119.914 0.104 0.000 2.531 360 V HA 0.463 4.549 4.120 -0.056 0.000 0.301 360 V C -0.662 175.418 176.094 -0.023 0.000 1.034 360 V CA -0.689 61.580 62.300 -0.052 0.000 0.865 360 V CB 1.605 33.330 31.823 -0.164 0.000 0.995 360 V HN 0.686 nan 8.190 nan 0.000 0.424 361 V N 1.242 121.139 119.914 -0.028 0.000 2.888 361 V HA 0.771 4.858 4.120 -0.056 0.000 0.309 361 V C -0.394 175.671 176.094 -0.049 0.000 1.114 361 V CA -0.415 61.892 62.300 0.012 0.000 0.940 361 V CB 2.139 34.042 31.823 0.133 0.000 1.021 361 V HN 0.703 nan 8.190 nan 0.000 0.426 362 T N 5.469 120.001 114.554 -0.036 0.000 2.795 362 T HA 0.757 5.074 4.350 -0.056 0.000 0.282 362 T C -0.271 174.426 174.700 -0.005 0.000 0.980 362 T CA -0.038 62.040 62.100 -0.036 0.000 1.012 362 T CB 0.849 69.696 68.868 -0.034 0.000 0.936 362 T HN 0.661 nan 8.240 nan 0.000 0.457 363 I N 2.554 123.124 120.570 -0.001 0.000 2.498 363 I HA 0.444 4.580 4.170 -0.056 0.000 0.290 363 I C -0.043 176.082 176.117 0.013 0.000 1.032 363 I CA -0.744 60.565 61.300 0.016 0.000 1.073 363 I CB 2.101 40.121 38.000 0.034 0.000 1.251 363 I HN 0.554 nan 8.210 nan 0.000 0.426 364 E N 6.016 126.225 120.200 0.015 0.000 2.234 364 E HA 0.545 4.861 4.350 -0.056 0.000 0.266 364 E C -1.744 174.869 176.600 0.021 0.000 0.877 364 E CA -0.661 55.750 56.400 0.018 0.000 0.758 364 E CB 2.488 32.196 29.700 0.013 0.000 1.170 364 E HN 0.365 nan 8.360 nan 0.000 0.415 365 V N 5.906 125.836 119.914 0.027 0.000 2.439 365 V HA 0.361 4.448 4.120 -0.056 0.000 0.282 365 V C -1.984 174.126 176.094 0.027 0.000 1.039 365 V CA -1.715 60.601 62.300 0.027 0.000 0.913 365 V CB 1.068 32.911 31.823 0.034 0.000 0.983 365 V HN 0.683 nan 8.190 nan 0.000 0.460 366 P HA 0.036 nan 4.420 nan 0.000 0.269 366 P C 1.093 178.407 177.300 0.025 0.000 1.209 366 P CA 0.075 63.187 63.100 0.020 0.000 0.776 366 P CB 1.118 32.827 31.700 0.015 0.000 0.876 367 V N 1.001 120.929 119.914 0.023 0.000 2.720 367 V HA -0.029 4.058 4.120 -0.056 0.000 0.256 367 V C 0.822 176.931 176.094 0.025 0.000 1.082 367 V CA 1.277 63.593 62.300 0.026 0.000 1.101 367 V CB -0.485 31.351 31.823 0.022 0.000 0.693 367 V HN 0.311 nan 8.190 nan 0.000 0.479 368 V N -0.415 119.511 119.914 0.020 0.000 3.147 368 V HA 0.504 4.590 4.120 -0.056 0.000 0.306 368 V C -2.678 173.424 176.094 0.013 0.000 1.209 368 V CA -1.826 60.485 62.300 0.017 0.000 1.023 368 V CB 2.401 34.233 31.823 0.014 0.000 1.059 368 V HN 0.222 nan 8.190 nan 0.000 0.435 369 P HA 0.136 nan 4.420 nan 0.000 0.262 369 P C -0.383 176.921 177.300 0.007 0.000 1.182 369 P CA 0.448 63.553 63.100 0.008 0.000 0.761 369 P CB 0.235 31.939 31.700 0.006 0.000 0.795 370 N N 2.302 121.006 118.700 0.006 0.000 2.118 370 N HA 0.047 4.753 4.740 -0.056 0.000 0.226 370 N C -0.260 175.253 175.510 0.004 0.000 1.305 370 N CA 0.032 53.086 53.050 0.006 0.000 0.890 370 N CB -0.149 38.342 38.487 0.007 0.000 1.118 370 N HN 0.254 nan 8.380 nan 0.000 0.511 371 L N 1.593 122.818 121.223 0.003 0.000 2.380 371 L HA 0.118 4.425 4.340 -0.056 0.000 0.273 371 L C 1.106 177.977 176.870 0.002 0.000 1.138 371 L CA -0.182 54.659 54.840 0.002 0.000 0.832 371 L CB 1.101 43.160 42.059 0.001 0.000 1.124 371 L HN -0.017 nan 8.230 nan 0.000 0.454 372 E N 2.771 122.972 120.200 0.001 0.000 2.012 372 E HA -0.176 4.140 4.350 -0.056 0.000 0.211 372 E C 0.843 177.443 176.600 0.001 0.000 1.029 372 E CA 1.629 58.029 56.400 0.001 0.000 0.867 372 E CB -0.362 29.338 29.700 0.001 0.000 0.790 372 E HN 0.770 nan 8.360 nan 0.000 0.482 373 A N 0.000 122.820 122.820 0.000 0.000 2.254 373 A HA 0.000 4.286 4.320 -0.056 0.000 0.244 373 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 373 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 373 A HN 0.000 nan 8.150 nan 0.000 0.486